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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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Dipole_val
ads_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
✕
Maximum force
✕
ads_site
✕
atom_E
✕
Age
✕
Au
54
H
0.008
2f
-1.117
15M
Au
54
He
0.006
2f
0.002
15M
Au
54
Li
0.008
2f
-0.299
15M
Au
54
Be
0.008
2f
-0.039
15M
Au
54
B
0.008
2f
-0.349
15M
Au
54
C
0.009
2f
-1.248
15M
Au
54
N
0.008
2f
-3.124
15M
Au
54
O
0.009
2f
-1.533
15M
Au
54
F
0.005
2f
-0.424
15M
Au
54
Ne
0.010
2f
-0.013
15M
Au
54
Na
0.005
2f
-0.225
15M
Au
54
Mg
0.010
2f
-0.004
15M
AlAu
54
0.010
2f
-0.295
15M
Au
54
Si
0.006
2f
-0.830
15M
Au
54
P
0.006
2f
-1.888
15M
Au
54
S
0.007
2f
-0.945
15M
Au
54
Cl
0.010
2f
-0.243
15M
Au
54
Ar
0.006
2f
-0.025
15M
Au
54
H
0.010
1b
-1.117
15M
Au
54
He
0.009
1b
0.002
15M
Au
54
Li
0.009
1b
-0.299
15M
Au
54
Be
0.009
1b
-0.039
15M
Au
54
B
0.009
1b
-0.349
15M
Au
54
C
0.006
1b
-1.248
15M
Au
54
N
0.010
1b
-3.124
15M
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