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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 551-575 out of 594
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ads_E
ads_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
atom_E
✕
Username
✕
Age
✕
Dipole_val
✕
Magnetic moment
✕
Energy
✕
551
Cu
54
Na
-0.225
hecc
15M
-4.502
-0.000
-195.024
552
Cu
54
Mg
-0.004
hecc
15M
-2.595
-0.000
-194.556
553
AlCu
54
-0.295
hecc
15M
-1.006
0.000
-196.324
554
Cu
54
Si
-0.830
hecc
15M
0.043
0.000
-197.777
555
Cu
54
P
-1.888
hecc
15M
0.624
0.000
-198.547
556
Cu
54
S
-0.945
hecc
15M
0.764
0.000
-198.308
557
Cu
54
Cl
-0.243
hecc
15M
0.388
-0.000
-196.481
558
Cu
54
Ar
-0.025
hecc
15M
-0.053
0.000
-192.878
559
Cu
54
H
-1.120
hecc
15M
0.014
-0.000
-196.523
560
Cu
54
He
0.002
hecc
15M
-0.017
0.000
-192.846
561
Cu
54
Li
-0.299
hecc
15M
-3.370
0.000
-195.466
562
BeCu
54
-0.039
hecc
15M
-0.736
-0.000
-195.474
563
Cu
54
B
-0.349
hecc
15M
0.322
0.000
-197.691
564
Cu
54
C
-1.250
hecc
15M
0.460
0.000
-199.256
565
Cu
54
N
-3.120
hecc
15M
0.716
-0.000
-199.896
566
Cu
54
O
-1.530
hecc
15M
0.781
-0.000
-199.469
567
Cu
54
F
-0.424
hecc
15M
0.687
0.000
-197.505
568
Cu
54
Ne
-0.013
hecc
15M
-0.008
0.000
-192.866
569
Cu
54
Na
-0.225
hecc
15M
-4.513
-0.000
-195.018
570
Cu
54
Mg
-0.004
hecc
15M
-2.577
0.000
-194.540
571
AlCu
54
-0.295
hecc
15M
-0.999
0.000
-196.341
572
Cu
54
Si
-0.830
hecc
15M
0.034
-0.000
-197.812
573
Cu
54
P
-1.890
hecc
15M
0.602
-0.000
-198.588
574
Cu
54
S
-0.945
hecc
15M
0.738
-0.000
-198.347
575
Cu
54
Cl
-0.243
hecc
15M
0.581
0.000
-196.406
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