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
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Number of atoms
✕
Energy
✕
Volume
✕
1
C
60
H
24
84
-618.428
7652.244
2
C
60
H
24
84
-621.687
5086.352
3
C
60
H
24
84
-618.311
5099.068
4
C
60
H
24
84
-621.514
4496.830
5
C
60
H
24
84
-619.817
7807.719
6
C
60
H
24
84
-623.329
4132.325
7
C
60
H
24
84
-621.997
6310.179
8
C
60
H
24
84
-553.820
1365.100
9
C
60
H
24
84
-620.528
7815.418
10
C
60
H
24
84
-621.168
5994.587
11
C
60
H
24
84
-620.785
8000.000
12
C
60
H
24
84
-621.324
7380.108
13
C
60
H
24
84
-618.480
4421.837
14
C
60
H
24
84
-619.357
5343.978
15
C
60
H
24
84
-618.815
5115.069
16
C
60
H
24
84
-552.041
1456.903
17
C
60
H
24
84
-617.670
6363.060
18
C
60
H
24
84
-616.418
8000.000
19
C
60
H
24
84
-554.813
1435.733
20
C
60
H
24
84
-620.064
4242.784
21
C
60
H
24
84
-619.128
4819.303
22
C
60
H
24
84
-618.747
7132.046
23
C
60
H
24
84
-620.154
4067.095
24
C
60
H
24
84
-619.367
7466.286
25
C
60
H
24
84
-620.729
6167.320
«
1
2
3
4
5
...
14
15
16
17
»