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 26-31 out of 31
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
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Maximum stress
✕
Volume
✕
26
C
60
H
18
0.495
0.000
7138.644
27
C
60
H
18
1.020
0.002
4702.343
28
C
60
H
18
0.251
0.000
7048.224
29
C
60
H
18
0.008
0.000
8000.000
30
C
60
H
18
0.929
0.004
3652.722
31
C
60
H
18
0.916
0.001
5326.678
32
C
60
H
18
0.447
0.002
4443.251
33
C
60
H
18
0.471
0.000
6932.989
34
C
60
H
18
1.207
0.002
4771.670
35
C
60
H
18
0.274
0.000
6294.058
36
C
60
H
18
0.007
0.000
8000.000
37
C
60
H
18
0.082
0.000
7565.245
38
C
60
H
18
0.010
0.000
8000.000
39
C
60
H
18
262.047
0.966
1997.865
40
C
60
H
18
0.725
0.000
3863.799
41
C
60
H
18
0.596
0.002
5219.566
42
C
60
H
18
1.189
0.005
4791.026
43
C
60
H
18
0.009
0.000
8000.000
44
C
60
H
18
0.694
0.002
4573.035
45
C
60
H
18
0.992
0.001
4577.814
46
C
60
H
18
109.571
1.892
861.805
47
C
60
H
18
0.009
0.000
8000.000
48
C
60
H
18
0.245
0.000
7059.802
49
C
60
H
18
0.009
0.000
8000.000
50
C
60
H
18
0.008
0.000
8000.000
«
1
2
»