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)
Maximum force (fmax)
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Mass
✕
Number of atoms
✕
1
C
60
H
18
-601.226
738.804
78
2
C
60
H
18
-597.550
738.804
78
3
C
60
H
18
-594.198
738.804
78
4
C
60
H
18
-595.860
738.804
78
5
C
60
H
18
-594.706
738.804
78
6
C
60
H
18
-595.719
738.804
78
7
C
60
H
18
-596.924
738.804
78
8
C
60
H
18
-597.862
738.804
78
9
C
60
H
18
-595.755
738.804
78
10
C
60
H
18
-595.314
738.804
78
11
C
60
H
18
-594.009
738.804
78
12
C
60
H
18
-589.931
738.804
78
13
C
60
H
18
-593.931
738.804
78
14
C
60
H
18
-592.196
738.804
78
15
C
60
H
18
-595.084
738.804
78
16
C
60
H
18
-597.082
738.804
78
17
C
60
H
18
-596.384
738.804
78
18
C
60
H
18
-596.571
738.804
78
19
C
60
H
18
-596.873
738.804
78
20
C
60
H
18
-592.840
738.804
78
21
C
60
H
18
-596.337
738.804
78
22
C
60
H
18
-594.138
738.804
78
23
C
60
H
18
-598.073
738.804
78
24
C
60
H
18
-595.946
738.804
78
25
C
60
H
18
-593.749
738.804
78
«
1
2
3
4
5
...
14
15
16
17
»