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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 26-31 out of 31
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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)
index
layer_distance
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Magnetic moment
✕
Mass
✕
Maximum stress
✕
Maximum force
✕
26
Cu
48
O
0.000
3066.207
0.020
0.493
27
Cu
48
O
-0.000
3066.207
0.021
0.508
28
Cu
48
O
0.000
3066.207
0.018
0.589
29
Cu
48
B
-0.000
3061.018
0.021
0.612
30
Cu
48
B
0.000
3061.018
0.019
0.512
31
Cu
48
B
-0.000
3061.018
0.021
0.472
32
Cu
48
B
0.035
3061.018
0.021
0.504
33
Cu
48
C
0.000
3062.219
0.021
0.627
34
Cu
48
C
-0.007
3062.219
0.020
0.493
35
Cu
48
C
0.008
3062.219
0.021
0.506
36
Cu
48
N
0.000
3064.215
0.017
0.306
37
Cu
48
N
0.000
3064.215
0.017
0.324
38
Cu
48
F
0.000
3069.206
0.018
0.306
39
Cu
48
F
0.000
3069.206
0.018
0.303
40
Cu
48
F
-0.000
3069.206
0.019
0.299
41
Cu
48
O
0.000
3066.207
0.017
0.302
42
Cu
48
O
0.000
3066.207
0.017
0.301
43
Cu
48
B
-0.000
3061.018
0.016
0.271
44
Cu
48
B
0.000
3061.018
0.018
0.310
45
Cu
48
C
0.000
3062.219
0.016
0.262
46
Cu
48
C
0.000
3062.219
0.017
0.311
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