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SAGAR
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MATLAB-code
ASE database
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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
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VASP file
last_column file
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Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Calculator
✕
Maximum stress
✕
1
C
60
H
18
0.010
vasp
0.000
2
C
60
H
18
0.103
vasp
0.000
3
C
60
H
18
0.514
vasp
0.001
4
C
60
H
18
0.010
vasp
0.000
5
C
60
H
18
0.777
vasp
0.001
6
C
60
H
18
0.842
vasp
0.001
7
C
60
H
18
0.043
vasp
0.000
8
C
60
H
18
0.877
vasp
0.001
9
C
60
H
18
0.009
vasp
0.000
10
C
60
H
18
0.692
vasp
0.001
11
C
60
H
18
0.295
vasp
0.001
12
C
60
H
18
2.070
vasp
0.001
13
C
60
H
18
0.668
vasp
0.002
14
C
60
H
18
1.121
vasp
0.005
15
C
60
H
18
0.866
vasp
0.001
16
C
60
H
18
0.389
vasp
0.001
17
C
60
H
18
0.062
vasp
0.000
18
C
60
H
18
0.009
vasp
0.000
19
C
60
H
18
0.008
vasp
0.000
20
C
60
H
18
0.010
vasp
0.000
21
C
60
H
18
1.042
vasp
0.003
22
C
60
H
18
0.009
vasp
0.000
23
C
60
H
18
0.008
vasp
0.000
24
C
60
H
18
0.579
vasp
0.001
25
C
60
H
18
0.010
vasp
0.000
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