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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 26-50 out of 414
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absorped_atom
absorped_pos
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
dipole_hirf
Total energy (energy)
Maximum force (fmax)
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
↓
ID
✕
Formula
✕
absorption_energy
✕
26
Cu
48
O
-19.161
27
Cu
48
O
-17.862
28
Cu
48
O
-18.507
29
Cu
48
B
-19.149
30
Cu
48
B
-18.787
31
Cu
48
B
-19.774
32
Cu
48
B
-17.342
33
Cu
48
C
-19.455
34
Cu
48
C
-20.166
35
Cu
48
C
-17.381
36
Cu
48
N
-21.169
37
Cu
48
N
-21.236
38
Cu
48
F
-21.515
39
Cu
48
F
-21.537
40
Cu
48
F
-21.093
41
Cu
48
O
-22.328
42
Cu
48
O
-22.428
43
Cu
48
B
-21.647
44
Cu
48
B
-21.924
45
Cu
48
C
-22.038
46
Cu
48
C
-22.521
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