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 414
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
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
✕
dipole_hirf
✕
1
Cu
48
N
3064.215
24.451
2
Cu
48
N
3064.215
7.691
3
Cu
48
N
3064.215
5.776
4
Cu
48
F
3069.206
4.716
5
Cu
48
F
3069.206
5.803
6
Cu
48
F
3069.206
4.541
7
Cu
48
O
3066.207
18.264
8
Cu
48
O
3066.207
7.029
9
Cu
48
O
3066.207
5.507
10
Cu
48
B
3061.018
34.959
11
Cu
48
B
3061.018
5.851
12
Cu
48
B
3061.018
4.611
13
Cu
48
C
3062.219
32.207
14
Cu
48
C
3062.219
7.664
15
Cu
48
C
3062.219
5.266
16
Cu
48
N
3064.215
19.000
17
Cu
48
N
3064.215
13.209
18
Cu
48
N
3064.215
6.049
19
Cu
48
N
3064.215
19.054
20
Cu
48
F
3069.206
8.329
21
Cu
48
F
3069.206
4.555
22
Cu
48
F
3069.206
3.313
23
Cu
48
F
3069.206
5.583
24
Cu
48
O
3066.207
12.667
25
Cu
48
O
3066.207
5.370
«
1
2
3
4
5
...
14
15
16
17
»