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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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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
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
✕
slab_E
✕
ads_E
✕
Magnetic moment
✕
526
BeCu
54
hecc
-0.793
-192.845
-2.619
0.000
527
Cu
54
B
hecc
0.375
-192.845
-4.490
-0.000
528
Cu
54
C
hecc
0.645
-192.845
-5.211
-0.000
529
Cu
54
N
hecc
0.716
-192.845
-3.932
-0.000
530
Cu
54
O
hecc
0.779
-192.845
-5.095
-0.000
531
Cu
54
F
hecc
0.691
-192.845
-4.237
0.000
532
Cu
54
Ne
hecc
-0.008
-192.845
-0.008
-0.000
533
Cu
54
Na
hecc
-4.509
-192.845
-1.954
0.000
534
Cu
54
Mg
hecc
-2.586
-192.845
-1.709
-0.000
535
AlCu
54
hecc
-0.999
-192.845
-3.201
-0.000
536
Cu
54
Si
hecc
0.033
-192.845
-4.137
-0.000
537
Cu
54
P
hecc
0.599
-192.845
-3.854
-0.000
538
Cu
54
S
hecc
0.730
-192.845
-4.558
-0.000
539
Cu
54
Cl
hecc
0.342
-192.845
-3.399
-0.000
540
Cu
54
Ar
hecc
-0.060
-192.845
-0.007
0.000
541
Cu
54
H
hecc
0.018
-192.845
-2.558
-0.000
542
Cu
54
He
hecc
-0.018
-192.845
-0.003
-0.000
543
Cu
54
Li
hecc
-3.363
-192.845
-2.332
0.000
544
BeCu
54
hecc
-0.802
-192.845
-2.613
0.000
545
Cu
54
B
hecc
0.352
-192.845
-4.474
0.000
546
Cu
54
C
hecc
0.620
-192.845
-5.168
-0.000
547
Cu
54
N
hecc
0.718
-192.845
-3.847
0.000
548
Cu
54
O
hecc
0.820
-192.845
-5.003
0.000
549
Cu
54
F
hecc
0.747
-192.845
-4.205
0.000
550
Cu
54
Ne
hecc
-0.010
-192.845
-0.008
0.000
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