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)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
PBC
✕
Volume
✕
1
C
60
H
24
TTT
7652.244
2
C
60
H
24
TTT
5086.352
3
C
60
H
24
TTT
5099.068
4
C
60
H
24
TTT
4496.830
5
C
60
H
24
TTT
7807.719
6
C
60
H
24
TTT
4132.325
7
C
60
H
24
TTT
6310.179
8
C
60
H
24
TTT
1365.100
9
C
60
H
24
TTT
7815.418
10
C
60
H
24
TTT
5994.587
11
C
60
H
24
TTT
8000.000
12
C
60
H
24
TTT
7380.108
13
C
60
H
24
TTT
4421.837
14
C
60
H
24
TTT
5343.978
15
C
60
H
24
TTT
5115.069
16
C
60
H
24
TTT
1456.903
17
C
60
H
24
TTT
6363.060
18
C
60
H
24
TTT
8000.000
19
C
60
H
24
TTT
1435.733
20
C
60
H
24
TTT
4242.784
21
C
60
H
24
TTT
4819.303
22
C
60
H
24
TTT
7132.046
23
C
60
H
24
TTT
4067.095
24
C
60
H
24
TTT
7466.286
25
C
60
H
24
TTT
6167.320
«
1
2
3
4
5
...
14
15
16
17
»