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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
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Magnetic moment (magmom)
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
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
Energy
✕
Age
✕
551
Cu
54
Na
-4.502
-195.024
15M
552
Cu
54
Mg
-2.595
-194.556
15M
553
AlCu
54
-1.006
-196.324
15M
554
Cu
54
Si
0.043
-197.777
15M
555
Cu
54
P
0.624
-198.547
15M
556
Cu
54
S
0.764
-198.308
15M
557
Cu
54
Cl
0.388
-196.481
15M
558
Cu
54
Ar
-0.053
-192.878
15M
559
Cu
54
H
0.014
-196.523
15M
560
Cu
54
He
-0.017
-192.846
15M
561
Cu
54
Li
-3.370
-195.466
15M
562
BeCu
54
-0.736
-195.474
15M
563
Cu
54
B
0.322
-197.691
15M
564
Cu
54
C
0.460
-199.256
15M
565
Cu
54
N
0.716
-199.896
15M
566
Cu
54
O
0.781
-199.469
15M
567
Cu
54
F
0.687
-197.505
15M
568
Cu
54
Ne
-0.008
-192.866
15M
569
Cu
54
Na
-4.513
-195.018
15M
570
Cu
54
Mg
-2.577
-194.540
15M
571
AlCu
54
-0.999
-196.341
15M
572
Cu
54
Si
0.034
-197.812
15M
573
Cu
54
P
0.602
-198.588
15M
574
Cu
54
S
0.738
-198.347
15M
575
Cu
54
Cl
0.581
-196.406
15M
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