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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 501-525 out of 594
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Dipole_val
ads_E
ads_site
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
slab_E
✕
atom_E
✕
Age
✕
Calculator
✕
Username
✕
501
Cu
72
P
-252.094
-1.888
15M
vasp
hecc
502
Cu
72
S
-252.094
-0.945
15M
vasp
hecc
503
Cu
72
Cl
-252.094
-0.243
15M
vasp
hecc
504
Cu
72
Ar
-252.094
-0.025
15M
vasp
hecc
505
Cu
72
H
-252.094
-1.117
15M
vasp
hecc
506
Cu
72
He
-252.094
0.002
15M
vasp
hecc
507
Cu
72
Li
-252.094
-0.299
15M
vasp
hecc
508
BeCu
72
-252.094
-0.039
15M
vasp
hecc
509
Cu
72
B
-252.094
-0.349
15M
vasp
hecc
510
Cu
72
C
-252.094
-1.248
15M
vasp
hecc
511
Cu
72
N
-252.094
-3.124
15M
vasp
hecc
512
Cu
72
O
-252.094
-1.533
15M
vasp
hecc
513
Cu
72
F
-252.094
-0.424
15M
vasp
hecc
514
Cu
72
Ne
-252.094
-0.013
15M
vasp
hecc
515
Cu
72
Na
-252.094
-0.225
15M
vasp
hecc
516
Cu
72
Mg
-252.094
-0.004
15M
vasp
hecc
517
AlCu
72
-252.094
-0.295
15M
vasp
hecc
518
Cu
72
Si
-252.094
-0.830
15M
vasp
hecc
519
Cu
72
P
-252.094
-1.888
15M
vasp
hecc
520
Cu
72
S
-252.094
-0.945
15M
vasp
hecc
521
Cu
72
Cl
-252.094
-0.243
15M
vasp
hecc
522
Cu
72
Ar
-252.094
-0.025
15M
vasp
hecc
523
Cu
54
H
-192.845
-1.120
15M
vasp
hecc
524
Cu
54
He
-192.845
0.002
15M
vasp
hecc
525
Cu
54
Li
-192.845
-0.299
15M
vasp
hecc
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