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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 1-18 out of 18
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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_hirf
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_bader
✕
Cu
48
N
11.688
Cu
48
N
5.234
Cu
48
N
3.934
Cu
48
F
4.239
Cu
48
F
5.723
Cu
48
F
4.743
Cu
48
O
13.640
Cu
48
O
5.913
Cu
48
O
4.922
Cu
48
B
2.777
Cu
48
B
0.344
Cu
48
B
0.084
Cu
48
C
8.869
Cu
48
C
3.636
Cu
48
C
2.308
Cu
48
N
10.621
Cu
48
N
6.703
Cu
48
N
5.033
Cu
48
N
10.534
Cu
48
F
8.409
Cu
48
F
4.877
Cu
48
F
3.985
Cu
48
F
5.585
Cu
48
O
9.915
Cu
48
O
4.885
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