Home
SAGAR
Database
MATLAB-code
ASE database
Help with constructing advanced search queries ...
Toggle list of keys ...
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 31
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
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
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Rows: 25
10
25
50
100
200
↑
ID
✕
Formula
✕
Maximum stress
✕
Maximum force
✕
Volume
✕
46
Cu
48
C
0.017
0.311
1165.492
45
Cu
48
C
0.016
0.262
1165.492
44
Cu
48
B
0.018
0.310
1165.492
43
Cu
48
B
0.016
0.271
1165.492
42
Cu
48
O
0.017
0.301
1165.492
41
Cu
48
O
0.017
0.302
1165.492
40
Cu
48
F
0.019
0.299
1165.492
39
Cu
48
F
0.018
0.303
1165.492
38
Cu
48
F
0.018
0.306
1165.492
37
Cu
48
N
0.017
0.324
1165.492
36
Cu
48
N
0.017
0.306
1165.492
35
Cu
48
C
0.021
0.506
1599.670
34
Cu
48
C
0.020
0.493
1599.670
33
Cu
48
C
0.021
0.627
1599.670
32
Cu
48
B
0.021
0.504
1599.670
31
Cu
48
B
0.021
0.472
1599.670
30
Cu
48
B
0.019
0.512
1599.670
29
Cu
48
B
0.021
0.612
1599.670
28
Cu
48
O
0.018
0.589
1599.670
27
Cu
48
O
0.021
0.508
1599.670
26
Cu
48
O
0.020
0.493
1599.670
25
Cu
48
O
0.021
0.499
1599.670
24
Cu
48
O
0.021
0.595
1599.670
23
Cu
48
F
0.021
0.490
1599.670
22
Cu
48
F
0.022
0.505
1599.670
«
1
2
»