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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 401-17 out of 17
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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
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Mass
✕
401
Cu
54
B
3442.294
402
Cu
54
C
3443.495
403
Cu
54
N
3445.491
404
Cu
54
O
3447.483
405
Cu
54
F
3450.482
406
Cu
54
Ne
3451.664
407
Cu
54
Na
3454.474
408
Cu
54
Mg
3455.789
409
AlCu
54
3458.466
410
Cu
54
Si
3459.569
411
Cu
54
P
3462.458
412
Cu
54
S
3463.544
413
Cu
54
Cl
3466.934
414
Cu
54
Ar
3471.432
415
Cu
54
H
3432.492
416
Cu
54
He
3435.487
417
Cu
54
Li
3438.424
418
BeCu
54
3440.496
419
Cu
54
B
3442.294
420
Cu
54
C
3443.495
421
Cu
54
N
3445.491
422
Cu
54
O
3447.483
423
Cu
54
F
3450.482
424
Cu
54
Ne
3451.664
425
Cu
54
Na
3454.474
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