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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
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
✕
distance
✕
Energy
✕
Number of atoms
✕
Au
54
H
0.464
-168.070
55
Au
54
He
3.597
-165.069
55
Au
54
Li
1.620
-168.230
55
Au
54
Be
0.461
-169.147
55
Au
54
B
0.094
-171.055
55
Au
54
C
0.055
-171.207
55
Au
54
N
0.748
-170.577
55
Au
54
O
0.843
-169.926
55
Au
54
F
1.259
-168.695
55
Au
54
Ne
3.424
-165.085
55
Au
54
Na
2.111
-167.652
55
Au
54
Mg
1.410
-167.509
55
AlAu
54
0.934
-169.611
55
Au
54
Si
0.866
-170.944
55
Au
54
P
1.150
-171.031
55
Au
54
S
1.251
-169.906
55
Au
54
Cl
1.721
-167.868
55
Au
54
Ar
3.651
-165.095
55
Au
54
H
0.885
-168.428
55
Au
54
He
3.568
-165.069
55
Au
54
Li
1.954
-167.904
55
Au
54
Be
1.213
-167.816
55
Au
54
B
0.861
-169.754
55
Au
54
C
1.062
-170.497
55
Au
54
N
1.146
-170.360
55
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