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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
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
✕
Calculator
✕
Au
72
Ar
-0.003
110
14221.541
vasp
Au
45
H
-2.108
111
8864.504
vasp
Au
45
He
-0.048
111
8867.498
vasp
Au
45
Li
-2.653
111
8870.436
vasp
Au
45
Be
-2.999
111
8872.508
vasp
Au
45
B
-4.746
111
8874.306
vasp
Au
45
C
-4.592
111
8875.507
vasp
Au
45
N
-2.382
111
8877.503
vasp
Au
45
O
-3.325
111
8879.495
vasp
Au
45
F
-3.141
111
8882.494
vasp
Au
45
Ne
-0.050
111
8883.675
vasp
Au
45
Na
-2.236
111
8886.485
vasp
Au
45
Mg
-1.890
111
8887.801
vasp
AlAu
45
-3.321
111
8890.477
vasp
Au
45
Si
-4.153
111
8891.581
vasp
Au
45
P
-3.392
111
8894.469
vasp
Au
45
S
-3.566
111
8895.556
vasp
Au
45
Cl
-2.495
111
8898.946
vasp
Au
45
Ar
-0.043
111
8903.444
vasp
Au
45
H
-2.134
111
8864.504
vasp
Au
45
He
-0.048
111
8867.498
vasp
Au
45
Li
-2.656
111
8870.436
vasp
Au
45
Be
-3.017
111
8872.508
vasp
Au
45
B
-4.788
111
8874.306
vasp
Au
45
C
-4.694
111
8875.507
vasp
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