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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 1-17 out of 17
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Dipole_val
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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)
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
✕
ads_E
✕
distance
✕
Au
54
H
-1.889
0.464
Au
54
He
-0.007
3.597
Au
54
Li
-2.868
1.620
Au
54
Be
-4.044
0.461
Au
54
B
-5.643
0.094
Au
54
C
-4.895
0.055
Au
54
N
-2.390
0.748
Au
54
O
-3.329
0.843
Au
54
F
-3.208
1.259
Au
54
Ne
-0.009
3.424
Au
54
Na
-2.363
2.111
Au
54
Mg
-2.441
1.410
AlAu
54
-4.253
0.934
Au
54
Si
-5.051
0.866
Au
54
P
-4.079
1.150
Au
54
S
-3.898
1.251
Au
54
Cl
-2.562
1.721
Au
54
Ar
-0.005
3.651
Au
54
H
-2.247
0.885
Au
54
He
-0.007
3.568
Au
54
Li
-2.541
1.954
Au
54
Be
-2.713
1.213
Au
54
B
-4.341
0.861
Au
54
C
-4.185
1.062
Au
54
N
-2.172
1.146
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