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
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Volume
✕
Age
✕
1
C
60
H
18
0.010
8000.000
53M
2
C
60
H
18
0.103
7502.572
53M
3
C
60
H
18
0.514
4843.699
53M
4
C
60
H
18
0.010
8000.000
53M
5
C
60
H
18
0.777
4901.317
53M
6
C
60
H
18
0.842
3491.818
53M
7
C
60
H
18
0.043
7583.240
53M
8
C
60
H
18
0.877
4326.471
53M
9
C
60
H
18
0.009
8000.000
53M
10
C
60
H
18
0.692
3306.728
53M
11
C
60
H
18
0.295
3208.464
53M
12
C
60
H
18
2.070
4843.897
53M
13
C
60
H
18
0.668
4350.536
53M
14
C
60
H
18
1.121
4919.381
53M
15
C
60
H
18
0.866
5597.694
53M
16
C
60
H
18
0.389
4564.732
53M
17
C
60
H
18
0.062
7498.766
53M
18
C
60
H
18
0.009
8000.000
53M
19
C
60
H
18
0.008
8000.000
53M
20
C
60
H
18
0.010
8000.000
53M
21
C
60
H
18
1.042
5184.820
53M
22
C
60
H
18
0.009
8000.000
53M
23
C
60
H
18
0.008
8000.000
53M
24
C
60
H
18
0.579
4740.028
53M
25
C
60
H
18
0.010
8000.000
53M
«
1
2
3
4
5
...
14
15
16
17
»