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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
Total energy (energy)
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
Magnetic moment
✕
str_E
✕
Username
✕
526
BeCu
54
0.008
0.000
-195.504
hecc
527
Cu
54
B
0.006
-0.000
-197.683
hecc
528
Cu
54
C
0.006
-0.000
-199.306
hecc
529
Cu
54
N
0.005
-0.000
-199.897
hecc
530
Cu
54
O
0.005
-0.000
-199.470
hecc
531
Cu
54
F
0.006
0.000
-197.506
hecc
532
Cu
54
Ne
0.007
-0.000
-192.866
hecc
533
Cu
54
Na
0.008
0.000
-195.024
hecc
534
Cu
54
Mg
0.007
-0.000
-194.558
hecc
535
AlCu
54
0.007
-0.000
-196.341
hecc
536
Cu
54
Si
0.006
-0.000
-197.812
hecc
537
Cu
54
P
0.006
-0.000
-198.589
hecc
538
Cu
54
S
0.006
-0.000
-198.348
hecc
539
Cu
54
Cl
0.006
-0.000
-196.487
hecc
540
Cu
54
Ar
0.007
0.000
-192.878
hecc
541
Cu
54
H
0.007
-0.000
-196.520
hecc
542
Cu
54
He
0.007
-0.000
-192.846
hecc
543
Cu
54
Li
0.008
0.000
-195.476
hecc
544
BeCu
54
0.007
0.000
-195.497
hecc
545
Cu
54
B
0.006
0.000
-197.667
hecc
546
Cu
54
C
0.005
-0.000
-199.261
hecc
547
Cu
54
N
0.005
0.000
-199.816
hecc
548
Cu
54
O
0.006
0.000
-199.380
hecc
549
Cu
54
F
0.006
0.000
-197.474
hecc
550
Cu
54
Ne
0.007
0.000
-192.866
hecc
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