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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 1-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
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
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
plane_index
✕
Energy
✕
Au
54
H
100
-168.070
Au
54
He
100
-165.069
Au
54
Li
100
-168.230
Au
54
Be
100
-169.147
Au
54
B
100
-171.055
Au
54
C
100
-171.207
Au
54
N
100
-170.577
Au
54
O
100
-169.926
Au
54
F
100
-168.695
Au
54
Ne
100
-165.085
Au
54
Na
100
-167.652
Au
54
Mg
100
-167.509
AlAu
54
100
-169.611
Au
54
Si
100
-170.944
Au
54
P
100
-171.031
Au
54
S
100
-169.906
Au
54
Cl
100
-167.868
Au
54
Ar
100
-165.095
Au
54
H
100
-168.428
Au
54
He
100
-165.069
Au
54
Li
100
-167.904
Au
54
Be
100
-167.816
Au
54
B
100
-169.754
Au
54
C
100
-170.497
Au
54
N
100
-170.360
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