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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 51-8 out of 8
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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)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Maximum stress
✕
ads_E
✕
plane_index
✕
Au
54
P
0.011
-1.663
100
Au
54
S
0.011
-2.279
100
Au
54
Cl
0.010
-2.402
100
Au
54
Ar
0.011
-0.003
100
Au
72
H
0.013
-1.683
110
Au
72
He
0.013
-0.005
110
Au
72
Li
0.014
-2.954
110
Au
72
Be
0.014
-3.785
110
Au
72
B
0.014
-5.089
110
Au
72
C
0.013
-4.383
110
Au
72
N
0.013
-2.009
110
Au
72
O
0.013
-2.954
110
Au
72
F
0.013
-3.008
110
Au
72
Ne
0.013
-0.008
110
Au
72
Na
0.014
-2.503
110
Au
72
Mg
0.014
-2.706
110
AlAu
72
0.013
-4.343
110
Au
72
Si
0.013
-4.977
110
Au
72
P
0.013
-3.831
110
Au
72
S
0.013
-3.509
110
Au
72
Cl
0.013
-2.405
110
Au
72
Ar
0.013
-0.002
110
Au
72
H
0.013
-1.957
110
Au
72
He
0.013
-0.005
110
Au
72
Li
0.014
-2.846
110
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