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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 576-594 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
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
✕
Username
✕
Mass
✕
576
Cu
54
Ar
hecc
3471.432
577
Cu
54
H
hecc
3432.492
578
Cu
54
He
hecc
3435.487
579
Cu
54
Li
hecc
3438.424
580
BeCu
54
hecc
3440.496
581
Cu
54
B
hecc
3442.294
582
Cu
54
C
hecc
3443.495
583
Cu
54
N
hecc
3445.491
584
Cu
54
O
hecc
3447.483
585
Cu
54
F
hecc
3450.482
586
Cu
54
Ne
hecc
3451.664
587
Cu
54
Na
hecc
3454.474
588
Cu
54
Mg
hecc
3455.789
589
AlCu
54
hecc
3458.466
590
Cu
54
Si
hecc
3459.569
591
Cu
54
P
hecc
3462.458
592
Cu
54
S
hecc
3463.544
593
Cu
54
Cl
hecc
3466.934
594
Cu
54
Ar
hecc
3471.432
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