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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 1-8 out of 8
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VASP file
last_column file
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ads_E
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)
Sum of atomic masses in unit cell (mass)
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
Formula
✕
Calculator
✕
Dipole_val
✕
Au
54
H
vasp
-0.123
Au
54
He
vasp
-0.011
Au
54
Li
vasp
-2.696
Au
54
Be
vasp
-0.238
Au
54
B
vasp
-0.022
Au
54
C
vasp
0.044
Au
54
N
vasp
0.360
Au
54
O
vasp
0.594
Au
54
F
vasp
1.029
Au
54
Ne
vasp
-0.012
Au
54
Na
vasp
-4.669
Au
54
Mg
vasp
-2.555
AlAu
54
vasp
-0.805
Au
54
Si
vasp
-0.276
Au
54
P
vasp
0.008
Au
54
S
vasp
0.191
Au
54
Cl
vasp
0.752
Au
54
Ar
vasp
-0.077
Au
54
H
vasp
-0.004
Au
54
He
vasp
-0.017
Au
54
Li
vasp
-3.955
Au
54
Be
vasp
-1.093
Au
54
B
vasp
-0.008
Au
54
C
vasp
0.475
Au
54
N
vasp
0.930
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