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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
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Number of atoms
✕
plane_index
✕
Dipole_val
✕
atom_E
✕
str_E
✕
distance
✕
526
BeCu
54
55
111
-0.793
-0.039
-195.504
1.451
527
Cu
54
B
55
111
0.375
-0.349
-197.683
1.151
528
Cu
54
C
55
111
0.645
-1.250
-199.306
0.969
529
Cu
54
N
55
111
0.716
-3.120
-199.897
0.961
530
Cu
54
O
55
111
0.779
-1.530
-199.470
1.074
531
Cu
54
F
55
111
0.691
-0.424
-197.506
1.412
532
Cu
54
Ne
55
111
-0.008
-0.013
-192.866
3.642
533
Cu
54
Na
55
111
-4.509
-0.225
-195.024
2.382
534
Cu
54
Mg
55
111
-2.586
-0.004
-194.558
2.028
535
AlCu
54
55
111
-0.999
-0.295
-196.341
1.816
536
Cu
54
Si
55
111
0.033
-0.830
-197.812
1.653
537
Cu
54
P
55
111
0.599
-1.890
-198.589
1.587
538
Cu
54
S
55
111
0.730
-0.945
-198.348
1.587
539
Cu
54
Cl
55
111
0.342
-0.243
-196.487
1.825
540
Cu
54
Ar
55
111
-0.060
-0.025
-192.878
3.872
541
Cu
54
H
55
111
0.018
-1.117
-196.520
0.924
542
Cu
54
He
55
111
-0.018
0.002
-192.846
3.741
543
Cu
54
Li
55
111
-3.363
-0.299
-195.476
2.030
544
BeCu
54
55
111
-0.802
-0.039
-195.497
1.445
545
Cu
54
B
55
111
0.352
-0.349
-197.667
1.126
546
Cu
54
C
55
111
0.620
-1.248
-199.261
0.945
547
Cu
54
N
55
111
0.718
-3.124
-199.816
0.958
548
Cu
54
O
55
111
0.820
-1.533
-199.380
1.094
549
Cu
54
F
55
111
0.747
-0.424
-197.474
1.440
550
Cu
54
Ne
55
111
-0.010
-0.013
-192.866
3.613
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