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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 526-8 out of 8
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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
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Mass
✕
Volume
✕
526
BeCu
54
15M
3440.496
1730.483
527
Cu
54
B
15M
3442.294
1730.483
528
Cu
54
C
15M
3443.495
1730.483
529
Cu
54
N
15M
3445.491
1730.483
530
Cu
54
O
15M
3447.483
1730.483
531
Cu
54
F
15M
3450.482
1730.483
532
Cu
54
Ne
15M
3451.664
1730.483
533
Cu
54
Na
15M
3454.474
1730.483
534
Cu
54
Mg
15M
3455.789
1730.483
535
AlCu
54
15M
3458.466
1730.483
536
Cu
54
Si
15M
3459.569
1730.483
537
Cu
54
P
15M
3462.458
1730.483
538
Cu
54
S
15M
3463.544
1730.483
539
Cu
54
Cl
15M
3466.934
1730.483
540
Cu
54
Ar
15M
3471.432
1730.483
541
Cu
54
H
15M
3432.492
1730.483
542
Cu
54
He
15M
3435.487
1730.483
543
Cu
54
Li
15M
3438.424
1730.483
544
BeCu
54
15M
3440.496
1730.483
545
Cu
54
B
15M
3442.294
1730.483
546
Cu
54
C
15M
3443.495
1730.483
547
Cu
54
N
15M
3445.491
1730.483
548
Cu
54
O
15M
3447.483
1730.483
549
Cu
54
F
15M
3450.482
1730.483
550
Cu
54
Ne
15M
3451.664
1730.483
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