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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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Dipole_val
ads_E
ads_site
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
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
atom_E
✕
Volume
✕
Age
✕
551
Cu
54
Na
-0.225
1730.483
15M
552
Cu
54
Mg
-0.004
1730.483
15M
553
AlCu
54
-0.295
1730.483
15M
554
Cu
54
Si
-0.830
1730.483
15M
555
Cu
54
P
-1.888
1730.483
15M
556
Cu
54
S
-0.945
1730.483
15M
557
Cu
54
Cl
-0.243
1730.483
15M
558
Cu
54
Ar
-0.025
1730.483
15M
559
Cu
54
H
-1.120
1730.483
15M
560
Cu
54
He
0.002
1730.483
15M
561
Cu
54
Li
-0.299
1730.483
15M
562
BeCu
54
-0.039
1730.483
15M
563
Cu
54
B
-0.349
1730.483
15M
564
Cu
54
C
-1.250
1730.483
15M
565
Cu
54
N
-3.120
1730.483
15M
566
Cu
54
O
-1.530
1730.483
15M
567
Cu
54
F
-0.424
1730.483
15M
568
Cu
54
Ne
-0.013
1730.483
15M
569
Cu
54
Na
-0.225
1730.483
15M
570
Cu
54
Mg
-0.004
1730.483
15M
571
AlCu
54
-0.295
1730.483
15M
572
Cu
54
Si
-0.830
1730.483
15M
573
Cu
54
P
-1.890
1730.483
15M
574
Cu
54
S
-0.945
1730.483
15M
575
Cu
54
Cl
-0.243
1730.483
15M
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