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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 1-25 out of 594
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VASP file
last_column file
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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)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
slab_E
✕
Dipole_val
✕
plane_index
✕
Au
54
H
-165.064
-0.123
100
Au
54
He
-165.064
-0.011
100
Au
54
Li
-165.064
-2.696
100
Au
54
Be
-165.064
-0.238
100
Au
54
B
-165.064
-0.022
100
Au
54
C
-165.064
0.044
100
Au
54
N
-165.064
0.360
100
Au
54
O
-165.064
0.594
100
Au
54
F
-165.064
1.029
100
Au
54
Ne
-165.064
-0.012
100
Au
54
Na
-165.064
-4.669
100
Au
54
Mg
-165.064
-2.555
100
AlAu
54
-165.064
-0.805
100
Au
54
Si
-165.064
-0.276
100
Au
54
P
-165.064
0.008
100
Au
54
S
-165.064
0.191
100
Au
54
Cl
-165.064
0.752
100
Au
54
Ar
-165.064
-0.077
100
Au
54
H
-165.064
-0.004
100
Au
54
He
-165.064
-0.017
100
Au
54
Li
-165.064
-3.955
100
Au
54
Be
-165.064
-1.093
100
Au
54
B
-165.064
-0.008
100
Au
54
C
-165.064
0.475
100
Au
54
N
-165.064
0.930
100
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