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 1-8 out of 8
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
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
✕
Age
✕
Volume
✕
1
C
60
H
24
55M
7652.244
2
C
60
H
24
55M
5086.352
3
C
60
H
24
55M
5099.068
4
C
60
H
24
55M
4496.830
5
C
60
H
24
55M
7807.719
6
C
60
H
24
55M
4132.325
7
C
60
H
24
55M
6310.179
8
C
60
H
24
55M
1365.100
9
C
60
H
24
55M
7815.418
10
C
60
H
24
55M
5994.587
11
C
60
H
24
55M
8000.000
12
C
60
H
24
55M
7380.108
13
C
60
H
24
55M
4421.837
14
C
60
H
24
55M
5343.978
15
C
60
H
24
55M
5115.069
16
C
60
H
24
55M
1456.903
17
C
60
H
24
55M
6363.060
18
C
60
H
24
55M
8000.000
19
C
60
H
24
55M
1435.733
20
C
60
H
24
55M
4242.784
21
C
60
H
24
55M
4819.303
22
C
60
H
24
55M
7132.046
23
C
60
H
24
55M
4067.095
24
C
60
H
24
55M
7466.286
25
C
60
H
24
55M
6167.320
«
1
»