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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 576-594 out of 594
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ads_E
ads_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
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
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200
↓
ID
✕
Formula
✕
Maximum stress
✕
Mass
✕
atom_E
✕
Dipole_val
✕
Age
✕
576
Cu
54
Ar
0.007
3471.432
-0.025
-0.041
15M
577
Cu
54
H
0.007
3432.492
-1.117
0.281
15M
578
Cu
54
He
0.007
3435.487
0.002
-0.019
15M
579
Cu
54
Li
0.008
3438.424
-0.299
-3.579
15M
580
BeCu
54
0.008
3440.496
-0.039
-0.919
15M
581
Cu
54
B
0.007
3442.294
-0.349
0.323
15M
582
Cu
54
C
0.008
3443.495
-1.248
0.960
15M
583
Cu
54
N
0.007
3445.491
-3.124
1.474
15M
584
Cu
54
O
0.007
3447.483
-1.533
1.815
15M
585
Cu
54
F
0.006
3450.482
-0.424
1.950
15M
586
Cu
54
Ne
0.007
3451.664
-0.013
-0.016
15M
587
Cu
54
Na
0.008
3454.474
-0.225
-4.587
15M
588
Cu
54
Mg
0.008
3455.789
-0.004
-2.541
15M
589
AlCu
54
0.007
3458.466
-0.295
-0.969
15M
590
Cu
54
Si
0.008
3459.569
-0.830
0.022
15M
591
Cu
54
P
0.008
3462.458
-1.888
0.571
15M
592
Cu
54
S
0.008
3463.544
-0.945
1.109
15M
593
Cu
54
Cl
0.006
3466.934
-0.243
1.499
15M
594
Cu
54
Ar
0.007
3471.432
-0.025
-0.070
15M
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