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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 526-550 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)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
plane_index
✕
526
BeCu
54
1730.483
111
527
Cu
54
B
1730.483
111
528
Cu
54
C
1730.483
111
529
Cu
54
N
1730.483
111
530
Cu
54
O
1730.483
111
531
Cu
54
F
1730.483
111
532
Cu
54
Ne
1730.483
111
533
Cu
54
Na
1730.483
111
534
Cu
54
Mg
1730.483
111
535
AlCu
54
1730.483
111
536
Cu
54
Si
1730.483
111
537
Cu
54
P
1730.483
111
538
Cu
54
S
1730.483
111
539
Cu
54
Cl
1730.483
111
540
Cu
54
Ar
1730.483
111
541
Cu
54
H
1730.483
111
542
Cu
54
He
1730.483
111
543
Cu
54
Li
1730.483
111
544
BeCu
54
1730.483
111
545
Cu
54
B
1730.483
111
546
Cu
54
C
1730.483
111
547
Cu
54
N
1730.483
111
548
Cu
54
O
1730.483
111
549
Cu
54
F
1730.483
111
550
Cu
54
Ne
1730.483
111
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