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MATLAB-code
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 126-150 out of 594
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Dipole_val
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)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
ads_E
✕
plane_index
✕
Mass
✕
Au
72
Ar
-0.003
110
14221.541
Au
45
H
-2.108
111
8864.504
Au
45
He
-0.048
111
8867.498
Au
45
Li
-2.653
111
8870.436
Au
45
Be
-2.999
111
8872.508
Au
45
B
-4.746
111
8874.306
Au
45
C
-4.592
111
8875.507
Au
45
N
-2.382
111
8877.503
Au
45
O
-3.325
111
8879.495
Au
45
F
-3.141
111
8882.494
Au
45
Ne
-0.050
111
8883.675
Au
45
Na
-2.236
111
8886.485
Au
45
Mg
-1.890
111
8887.801
AlAu
45
-3.321
111
8890.477
Au
45
Si
-4.153
111
8891.581
Au
45
P
-3.392
111
8894.469
Au
45
S
-3.566
111
8895.556
Au
45
Cl
-2.495
111
8898.946
Au
45
Ar
-0.043
111
8903.444
Au
45
H
-2.134
111
8864.504
Au
45
He
-0.048
111
8867.498
Au
45
Li
-2.656
111
8870.436
Au
45
Be
-3.017
111
8872.508
Au
45
B
-4.788
111
8874.306
Au
45
C
-4.694
111
8875.507
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