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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
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)
plane_index
slab_E
Username (user)
Rows: 25
10
25
50
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200
↓
ID
✕
Formula
✕
str_E
✕
Volume
✕
atom_E
✕
Number of atoms
✕
Age
✕
distance
✕
Maximum stress
✕
Dipole_val
✕
551
Cu
54
Na
-195.024
1730.483
-0.225
55
13M
2.376
0.008
-4.502
552
Cu
54
Mg
-194.556
1730.483
-0.004
55
13M
2.025
0.007
-2.595
553
AlCu
54
-196.324
1730.483
-0.295
55
13M
1.820
0.007
-1.006
554
Cu
54
Si
-197.777
1730.483
-0.830
55
13M
1.670
0.006
0.043
555
Cu
54
P
-198.547
1730.483
-1.888
55
13M
1.593
0.006
0.624
556
Cu
54
S
-198.308
1730.483
-0.945
55
13M
1.602
0.006
0.764
557
Cu
54
Cl
-196.481
1730.483
-0.243
55
13M
1.841
0.006
0.388
558
Cu
54
Ar
-192.878
1730.483
-0.025
55
13M
3.920
0.007
-0.053
559
Cu
54
H
-196.523
1730.483
-1.120
55
13M
0.916
0.007
0.014
560
Cu
54
He
-192.846
1730.483
0.002
55
13M
3.776
0.007
-0.017
561
Cu
54
Li
-195.466
1730.483
-0.299
55
13M
2.025
0.008
-3.370
562
BeCu
54
-195.474
1730.483
-0.039
55
13M
1.308
0.008
-0.736
563
Cu
54
B
-197.691
1730.483
-0.349
55
13M
0.834
0.008
0.322
564
Cu
54
C
-199.256
1730.483
-1.250
55
13M
0.665
0.008
0.460
565
Cu
54
N
-199.896
1730.483
-3.120
55
13M
0.958
0.005
0.716
566
Cu
54
O
-199.469
1730.483
-1.530
55
13M
1.073
0.005
0.781
567
Cu
54
F
-197.505
1730.483
-0.424
55
13M
1.409
0.006
0.687
568
Cu
54
Ne
-192.866
1730.483
-0.013
55
13M
3.657
0.007
-0.008
569
Cu
54
Na
-195.018
1730.483
-0.225
55
13M
2.384
0.008
-4.513
570
Cu
54
Mg
-194.540
1730.483
-0.004
55
13M
1.991
0.008
-2.577
571
AlCu
54
-196.341
1730.483
-0.295
55
13M
1.820
0.007
-0.999
572
Cu
54
Si
-197.812
1730.483
-0.830
55
13M
1.654
0.006
0.034
573
Cu
54
P
-198.588
1730.483
-1.890
55
13M
1.585
0.006
0.602
574
Cu
54
S
-198.347
1730.483
-0.945
55
13M
1.587
0.005
0.738
575
Cu
54
Cl
-196.406
1730.483
-0.243
55
13M
1.895
0.006
0.581
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