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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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VASP file
last_column file
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
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
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Username
✕
Mass
✕
Calculator
✕
slab_E
✕
str_E
✕
551
Cu
54
Na
hecc
3454.474
vasp
-192.845
-195.024
552
Cu
54
Mg
hecc
3455.789
vasp
-192.845
-194.556
553
AlCu
54
hecc
3458.466
vasp
-192.845
-196.324
554
Cu
54
Si
hecc
3459.569
vasp
-192.845
-197.777
555
Cu
54
P
hecc
3462.458
vasp
-192.845
-198.547
556
Cu
54
S
hecc
3463.544
vasp
-192.845
-198.308
557
Cu
54
Cl
hecc
3466.934
vasp
-192.845
-196.481
558
Cu
54
Ar
hecc
3471.432
vasp
-192.845
-192.878
559
Cu
54
H
hecc
3432.492
vasp
-192.845
-196.523
560
Cu
54
He
hecc
3435.487
vasp
-192.845
-192.846
561
Cu
54
Li
hecc
3438.424
vasp
-192.845
-195.466
562
BeCu
54
hecc
3440.496
vasp
-192.845
-195.474
563
Cu
54
B
hecc
3442.294
vasp
-192.845
-197.691
564
Cu
54
C
hecc
3443.495
vasp
-192.845
-199.256
565
Cu
54
N
hecc
3445.491
vasp
-192.845
-199.896
566
Cu
54
O
hecc
3447.483
vasp
-192.845
-199.469
567
Cu
54
F
hecc
3450.482
vasp
-192.845
-197.505
568
Cu
54
Ne
hecc
3451.664
vasp
-192.845
-192.866
569
Cu
54
Na
hecc
3454.474
vasp
-192.845
-195.018
570
Cu
54
Mg
hecc
3455.789
vasp
-192.845
-194.540
571
AlCu
54
hecc
3458.466
vasp
-192.845
-196.341
572
Cu
54
Si
hecc
3459.569
vasp
-192.845
-197.812
573
Cu
54
P
hecc
3462.458
vasp
-192.845
-198.588
574
Cu
54
S
hecc
3463.544
vasp
-192.845
-198.347
575
Cu
54
Cl
hecc
3466.934
vasp
-192.845
-196.406
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