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absorped_atom
absorped_pos
absorption_energy
absorption_structural_energy
adsorption_atomic_energy
adsorption_surface_energy
age
Time since creation
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
delta_charge_bader
delta_charge_hirf
dipole_bader
dipole_hirf
energy
Total energy
eV
fmax
Maximum force
eV/Ang
formula
Chemical formula
id
Uniqe row ID
index
layer_distance
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
smax
Maximum stress on unit cell
eV/Ang
3
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 1-25 out of 46
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absorped_atom
absorped_pos
absorption_energy
absorption_structural_energy
adsorption_atomic_energy
adsorption_surface_energy
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
delta_charge_bader
delta_charge_hirf
dipole_bader
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
index
layer_distance
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
dipole_hirf
✕
Cu
48
N
24.451
Cu
48
N
7.691
Cu
48
N
5.776
Cu
48
F
4.716
Cu
48
F
5.803
Cu
48
F
4.541
Cu
48
O
18.264
Cu
48
O
7.029
Cu
48
O
5.507
Cu
48
B
34.959
Cu
48
B
5.851
Cu
48
B
4.611
Cu
48
C
32.207
Cu
48
C
7.664
Cu
48
C
5.266
Cu
48
N
19.000
Cu
48
N
13.209
Cu
48
N
6.049
Cu
48
N
19.054
Cu
48
F
8.329
Cu
48
F
4.555
Cu
48
F
3.313
Cu
48
F
5.583
Cu
48
O
12.667
Cu
48
O
5.370
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