Home
SAGAR
Database
MATLAB-code
ASE database
Help with constructing advanced search queries ...
Toggle list of keys ...
age
Time since creation
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
energy
Total energy
eV
fmax
Maximum force
eV/Ang
formula
Chemical formula
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
perms_num
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
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
perms_num
✕
Username
✕
Number of atoms
✕
Mass
✕
1
C
60
H
18
1
mse-gucc
78
738.804
2
C
60
H
18
1
mse-gucc
78
738.804
3
C
60
H
18
1
mse-gucc
78
738.804
4
C
60
H
18
1
mse-gucc
78
738.804
5
C
60
H
18
1
mse-gucc
78
738.804
6
C
60
H
18
1
mse-gucc
78
738.804
7
C
60
H
18
1
mse-gucc
78
738.804
8
C
60
H
18
1
mse-gucc
78
738.804
9
C
60
H
18
2
mse-gucc
78
738.804
10
C
60
H
18
2
mse-gucc
78
738.804
11
C
60
H
18
1
mse-gucc
78
738.804
12
C
60
H
18
1
mse-gucc
78
738.804
13
C
60
H
18
1
mse-gucc
78
738.804
14
C
60
H
18
1
mse-gucc
78
738.804
15
C
60
H
18
1
mse-gucc
78
738.804
16
C
60
H
18
1
mse-gucc
78
738.804
17
C
60
H
18
2
mse-gucc
78
738.804
18
C
60
H
18
2
mse-gucc
78
738.804
19
C
60
H
18
1
mse-gucc
78
738.804
20
C
60
H
18
1
mse-gucc
78
738.804
21
C
60
H
18
1
mse-gucc
78
738.804
22
C
60
H
18
1
mse-gucc
78
738.804
23
C
60
H
18
1
mse-gucc
78
738.804
24
C
60
H
18
2
mse-gucc
78
738.804
25
C
60
H
18
1
mse-gucc
78
738.804
«
1
2
3
4
5
...
14
15
16
17
»