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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 526-8 out of 8
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
✕
Maximum force
✕
Volume
✕
Dipole_val
✕
Number of atoms
✕
526
BeCu
54
0.010
1730.483
-0.793
55
527
Cu
54
B
0.005
1730.483
0.375
55
528
Cu
54
C
0.009
1730.483
0.645
55
529
Cu
54
N
0.005
1730.483
0.716
55
530
Cu
54
O
0.013
1730.483
0.779
55
531
Cu
54
F
0.010
1730.483
0.691
55
532
Cu
54
Ne
0.010
1730.483
-0.008
55
533
Cu
54
Na
0.006
1730.483
-4.509
55
534
Cu
54
Mg
0.008
1730.483
-2.586
55
535
AlCu
54
0.008
1730.483
-0.999
55
536
Cu
54
Si
0.010
1730.483
0.033
55
537
Cu
54
P
0.010
1730.483
0.599
55
538
Cu
54
S
0.008
1730.483
0.730
55
539
Cu
54
Cl
0.009
1730.483
0.342
55
540
Cu
54
Ar
0.011
1730.483
-0.060
55
541
Cu
54
H
0.009
1730.483
0.018
55
542
Cu
54
He
0.009
1730.483
-0.018
55
543
Cu
54
Li
0.010
1730.483
-3.363
55
544
BeCu
54
0.010
1730.483
-0.802
55
545
Cu
54
B
0.005
1730.483
0.352
55
546
Cu
54
C
0.009
1730.483
0.620
55
547
Cu
54
N
0.009
1730.483
0.718
55
548
Cu
54
O
0.010
1730.483
0.820
55
549
Cu
54
F
0.010
1730.483
0.747
55
550
Cu
54
Ne
0.010
1730.483
-0.010
55
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