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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 551-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
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
50
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ID
✕
Formula
✕
distance
✕
Username
✕
Calculator
✕
Mass
✕
551
Cu
54
Na
2.376
hecc
vasp
3454.474
552
Cu
54
Mg
2.025
hecc
vasp
3455.789
553
AlCu
54
1.820
hecc
vasp
3458.466
554
Cu
54
Si
1.670
hecc
vasp
3459.569
555
Cu
54
P
1.593
hecc
vasp
3462.458
556
Cu
54
S
1.602
hecc
vasp
3463.544
557
Cu
54
Cl
1.841
hecc
vasp
3466.934
558
Cu
54
Ar
3.920
hecc
vasp
3471.432
559
Cu
54
H
0.916
hecc
vasp
3432.492
560
Cu
54
He
3.776
hecc
vasp
3435.487
561
Cu
54
Li
2.025
hecc
vasp
3438.424
562
BeCu
54
1.308
hecc
vasp
3440.496
563
Cu
54
B
0.834
hecc
vasp
3442.294
564
Cu
54
C
0.665
hecc
vasp
3443.495
565
Cu
54
N
0.958
hecc
vasp
3445.491
566
Cu
54
O
1.073
hecc
vasp
3447.483
567
Cu
54
F
1.409
hecc
vasp
3450.482
568
Cu
54
Ne
3.657
hecc
vasp
3451.664
569
Cu
54
Na
2.384
hecc
vasp
3454.474
570
Cu
54
Mg
1.991
hecc
vasp
3455.789
571
AlCu
54
1.820
hecc
vasp
3458.466
572
Cu
54
Si
1.654
hecc
vasp
3459.569
573
Cu
54
P
1.585
hecc
vasp
3462.458
574
Cu
54
S
1.587
hecc
vasp
3463.544
575
Cu
54
Cl
1.895
hecc
vasp
3466.934
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