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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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Dipole_val
ads_E
ads_site
atom_E
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
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
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200
↓
ID
✕
Formula
✕
Age
✕
Mass
✕
Username
✕
576
Cu
54
Ar
15M
3471.432
hecc
577
Cu
54
H
15M
3432.492
hecc
578
Cu
54
He
15M
3435.487
hecc
579
Cu
54
Li
15M
3438.424
hecc
580
BeCu
54
15M
3440.496
hecc
581
Cu
54
B
15M
3442.294
hecc
582
Cu
54
C
15M
3443.495
hecc
583
Cu
54
N
15M
3445.491
hecc
584
Cu
54
O
15M
3447.483
hecc
585
Cu
54
F
15M
3450.482
hecc
586
Cu
54
Ne
15M
3451.664
hecc
587
Cu
54
Na
15M
3454.474
hecc
588
Cu
54
Mg
15M
3455.789
hecc
589
AlCu
54
15M
3458.466
hecc
590
Cu
54
Si
15M
3459.569
hecc
591
Cu
54
P
15M
3462.458
hecc
592
Cu
54
S
15M
3463.544
hecc
593
Cu
54
Cl
15M
3466.934
hecc
594
Cu
54
Ar
15M
3471.432
hecc
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