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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 1-25 out of 594
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last_column file
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ads_E
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
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
✕
Dipole_val
✕
ads_site
✕
Maximum force
✕
Au
54
H
-0.123
2f
0.008
Au
54
He
-0.011
2f
0.006
Au
54
Li
-2.696
2f
0.008
Au
54
Be
-0.238
2f
0.008
Au
54
B
-0.022
2f
0.008
Au
54
C
0.044
2f
0.009
Au
54
N
0.360
2f
0.008
Au
54
O
0.594
2f
0.009
Au
54
F
1.029
2f
0.005
Au
54
Ne
-0.012
2f
0.010
Au
54
Na
-4.669
2f
0.005
Au
54
Mg
-2.555
2f
0.010
AlAu
54
-0.805
2f
0.010
Au
54
Si
-0.276
2f
0.006
Au
54
P
0.008
2f
0.006
Au
54
S
0.191
2f
0.007
Au
54
Cl
0.752
2f
0.010
Au
54
Ar
-0.077
2f
0.006
Au
54
H
-0.004
1b
0.010
Au
54
He
-0.017
1b
0.009
Au
54
Li
-3.955
1b
0.009
Au
54
Be
-1.093
1b
0.009
Au
54
B
-0.008
1b
0.009
Au
54
C
0.475
1b
0.006
Au
54
N
0.930
1b
0.010
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