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)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
Formula
✕
Age
✕
Energy
✕
Number of atoms
✕
C
60
H
24
53M
-618.428
84
C
60
H
24
53M
-621.687
84
C
60
H
24
53M
-618.311
84
C
60
H
24
53M
-621.514
84
C
60
H
24
53M
-619.817
84
C
60
H
24
53M
-623.329
84
C
60
H
24
53M
-621.997
84
C
60
H
24
53M
-553.820
84
C
60
H
24
53M
-620.528
84
C
60
H
24
53M
-621.168
84
C
60
H
24
53M
-620.785
84
C
60
H
24
53M
-621.324
84
C
60
H
24
53M
-618.480
84
C
60
H
24
53M
-619.357
84
C
60
H
24
53M
-618.815
84
C
60
H
24
53M
-552.041
84
C
60
H
24
53M
-617.670
84
C
60
H
24
53M
-616.418
84
C
60
H
24
53M
-554.813
84
C
60
H
24
53M
-620.064
84
C
60
H
24
53M
-619.128
84
C
60
H
24
53M
-618.747
84
C
60
H
24
53M
-620.154
84
C
60
H
24
53M
-619.367
84
C
60
H
24
53M
-620.729
84
«
1
2
3
4
5
...
14
15
16
17
»