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 517
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)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
Username
✕
Maximum force
✕
1
C
60
H
24
0.000
mse-gucc
0.074
2
C
60
H
24
0.000
mse-gucc
0.411
3
C
60
H
24
0.000
mse-gucc
0.940
4
C
60
H
24
0.001
mse-gucc
0.807
5
C
60
H
24
0.000
mse-gucc
0.273
6
C
60
H
24
0.004
mse-gucc
0.991
7
C
60
H
24
0.000
mse-gucc
0.497
8
C
60
H
24
0.304
mse-gucc
10.605
9
C
60
H
24
0.000
mse-gucc
0.029
10
C
60
H
24
0.000
mse-gucc
0.805
11
C
60
H
24
0.000
mse-gucc
0.009
12
C
60
H
24
0.000
mse-gucc
0.099
13
C
60
H
24
0.001
mse-gucc
0.787
14
C
60
H
24
0.003
mse-gucc
0.581
15
C
60
H
24
0.001
mse-gucc
0.420
16
C
60
H
24
0.266
mse-gucc
14.369
17
C
60
H
24
0.001
mse-gucc
0.564
18
C
60
H
24
0.000
mse-gucc
0.009
19
C
60
H
24
0.279
mse-gucc
10.655
20
C
60
H
24
0.000
mse-gucc
0.552
21
C
60
H
24
0.000
mse-gucc
0.764
22
C
60
H
24
0.000
mse-gucc
0.290
23
C
60
H
24
0.002
mse-gucc
0.473
24
C
60
H
24
0.000
mse-gucc
0.268
25
C
60
H
24
0.001
mse-gucc
0.669
«
1
2
3
4
5
...
18
19
20
21
»