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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 26-46 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
dipole_hirf
Total energy (energy)
Maximum force (fmax)
index
layer_distance
Magnetic moment (magmom)
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
✕
Mass
✕
26
Cu
48
O
3066.207
27
Cu
48
O
3066.207
28
Cu
48
O
3066.207
29
Cu
48
B
3061.018
30
Cu
48
B
3061.018
31
Cu
48
B
3061.018
32
Cu
48
B
3061.018
33
Cu
48
C
3062.219
34
Cu
48
C
3062.219
35
Cu
48
C
3062.219
36
Cu
48
N
3064.215
37
Cu
48
N
3064.215
38
Cu
48
F
3069.206
39
Cu
48
F
3069.206
40
Cu
48
F
3069.206
41
Cu
48
O
3066.207
42
Cu
48
O
3066.207
43
Cu
48
B
3061.018
44
Cu
48
B
3061.018
45
Cu
48
C
3062.219
46
Cu
48
C
3062.219
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