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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_E
ads_site
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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
Maximum force
✕
Age
✕
Dipole_val
✕
526
BeCu
54
0.008
0.010
15M
-0.793
527
Cu
54
B
0.006
0.005
15M
0.375
528
Cu
54
C
0.006
0.009
15M
0.645
529
Cu
54
N
0.005
0.005
15M
0.716
530
Cu
54
O
0.005
0.013
15M
0.779
531
Cu
54
F
0.006
0.010
15M
0.691
532
Cu
54
Ne
0.007
0.010
15M
-0.008
533
Cu
54
Na
0.008
0.006
15M
-4.509
534
Cu
54
Mg
0.007
0.008
15M
-2.586
535
AlCu
54
0.007
0.008
15M
-0.999
536
Cu
54
Si
0.006
0.010
15M
0.033
537
Cu
54
P
0.006
0.010
15M
0.599
538
Cu
54
S
0.006
0.008
15M
0.730
539
Cu
54
Cl
0.006
0.009
15M
0.342
540
Cu
54
Ar
0.007
0.011
15M
-0.060
541
Cu
54
H
0.007
0.009
15M
0.018
542
Cu
54
He
0.007
0.009
15M
-0.018
543
Cu
54
Li
0.008
0.010
15M
-3.363
544
BeCu
54
0.007
0.010
15M
-0.802
545
Cu
54
B
0.006
0.005
15M
0.352
546
Cu
54
C
0.005
0.009
15M
0.620
547
Cu
54
N
0.005
0.009
15M
0.718
548
Cu
54
O
0.006
0.010
15M
0.820
549
Cu
54
F
0.006
0.010
15M
0.747
550
Cu
54
Ne
0.007
0.010
15M
-0.010
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