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 51-75 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)
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
✕
Volume
✕
Maximum force
✕
Charge
✕
51
C
60
H
18
4754.604
0.799
0.000
52
C
60
H
18
4371.561
1.598
0.000
53
C
60
H
18
8000.000
0.009
0.000
54
C
60
H
18
8000.000
0.010
0.000
55
C
60
H
18
8000.000
0.009
0.000
56
C
60
H
18
7542.702
0.201
0.000
57
C
60
H
18
5131.390
1.119
0.000
58
C
60
H
18
8000.000
0.009
0.000
59
C
60
H
18
7771.967
0.072
0.000
60
C
60
H
18
6701.678
0.637
0.000
61
C
60
H
18
7634.580
0.138
0.000
62
C
60
H
18
7667.294
0.063
0.000
63
C
60
H
18
7682.687
0.069
0.000
64
C
60
H
18
7721.960
0.076
0.000
65
C
60
H
18
7679.189
0.072
0.000
66
C
60
H
18
7821.192
0.042
0.000
67
C
60
H
18
7625.606
0.047
0.000
68
C
60
H
18
7729.419
0.026
0.000
69
C
60
H
18
7492.515
0.182
0.000
70
C
60
H
18
7771.328
0.075
0.000
71
C
60
H
18
7584.493
0.110
0.000
72
C
60
H
18
6626.567
0.709
0.000
73
C
60
H
18
7562.596
0.143
0.000
74
C
60
H
18
6506.858
0.441
0.000
75
C
60
H
18
8000.000
0.009
0.000
«
1
2
3
4
5
6
7
...
14
15
16
17
»