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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 501-31 out of 31
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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)
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
✕
distance
✕
Cu
72
P
0.877
Cu
72
S
0.983
Cu
72
Cl
1.583
Cu
72
Ar
3.561
Cu
72
H
1.515
Cu
72
He
3.582
Cu
72
Li
2.095
BeCu
72
1.719
Cu
72
B
1.699
Cu
72
C
1.526
Cu
72
N
1.504
Cu
72
O
1.636
Cu
72
F
1.828
Cu
72
Ne
3.441
Cu
72
Na
2.422
Cu
72
Mg
2.196
AlCu
72
2.110
Cu
72
Si
1.718
Cu
72
P
1.495
Cu
72
S
1.748
Cu
72
Cl
2.147
Cu
72
Ar
3.547
Cu
54
H
0.915
Cu
54
He
3.701
Cu
54
Li
2.029
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