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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_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
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
✕
ads_E
✕
Au
54
H
100
-1.889
Au
54
He
100
-0.007
Au
54
Li
100
-2.868
Au
54
Be
100
-4.044
Au
54
B
100
-5.643
Au
54
C
100
-4.895
Au
54
N
100
-2.390
Au
54
O
100
-3.329
Au
54
F
100
-3.208
Au
54
Ne
100
-0.009
Au
54
Na
100
-2.363
Au
54
Mg
100
-2.441
AlAu
54
100
-4.253
Au
54
Si
100
-5.051
Au
54
P
100
-4.079
Au
54
S
100
-3.898
Au
54
Cl
100
-2.562
Au
54
Ar
100
-0.005
Au
54
H
100
-2.247
Au
54
He
100
-0.007
Au
54
Li
100
-2.541
Au
54
Be
100
-2.713
Au
54
B
100
-4.341
Au
54
C
100
-4.185
Au
54
N
100
-2.172
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