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 26-8 out of 8
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Time since creation (age)
Net charge in unit cell (charge)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Calculator
✕
Username
✕
Energy
✕
perms_num
✕
26
C
60
H
24
1.485
vasp
mse-gucc
-617.979
2
27
C
60
H
24
1.470
vasp
mse-gucc
-620.680
1
28
C
60
H
24
0.009
vasp
mse-gucc
-618.367
2
29
C
60
H
24
0.006
vasp
mse-gucc
-618.766
4
30
C
60
H
24
38.633
vasp
mse-gucc
-401.173
2
31
C
60
H
24
0.575
vasp
mse-gucc
-622.867
2
32
C
60
H
24
0.892
vasp
mse-gucc
-618.225
1
33
C
60
H
24
0.010
vasp
mse-gucc
-619.974
1
34
C
60
H
24
0.560
vasp
mse-gucc
-624.312
1
35
C
60
H
24
0.978
vasp
mse-gucc
-619.092
4
36
C
60
H
24
14.719
vasp
mse-gucc
-570.853
4
37
C
60
H
24
0.234
vasp
mse-gucc
-616.110
1
38
C
60
H
24
0.170
vasp
mse-gucc
-619.846
2
39
C
60
H
24
0.365
vasp
mse-gucc
-620.495
2
40
C
60
H
24
0.008
vasp
mse-gucc
-623.407
2
41
C
60
H
24
0.342
vasp
mse-gucc
-619.411
4
42
C
60
H
24
1.033
vasp
mse-gucc
-620.569
1
43
C
60
H
24
0.429
vasp
mse-gucc
-619.368
1
44
C
60
H
24
0.554
vasp
mse-gucc
-616.709
1
45
C
60
H
24
0.830
vasp
mse-gucc
-620.662
1
46
C
60
H
24
1.270
vasp
mse-gucc
-616.772
1
47
C
60
H
24
1.014
vasp
mse-gucc
-618.153
1
48
C
60
H
24
0.726
vasp
mse-gucc
-619.086
1
49
C
60
H
24
1.096
vasp
mse-gucc
-620.958
1
50
C
60
H
24
952.982
vasp
mse-gucc
718.513
1
«
1
»