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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
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Formula
✕
Maximum force
✕
Calculator
✕
Maximum stress
✕
Username
✕
1
C
60
H
18
0.010
vasp
0.000
mse-gucc
2
C
60
H
18
0.103
vasp
0.000
mse-gucc
3
C
60
H
18
0.514
vasp
0.001
mse-gucc
4
C
60
H
18
0.010
vasp
0.000
mse-gucc
5
C
60
H
18
0.777
vasp
0.001
mse-gucc
6
C
60
H
18
0.842
vasp
0.001
mse-gucc
7
C
60
H
18
0.043
vasp
0.000
mse-gucc
8
C
60
H
18
0.877
vasp
0.001
mse-gucc
9
C
60
H
18
0.009
vasp
0.000
mse-gucc
10
C
60
H
18
0.692
vasp
0.001
mse-gucc
11
C
60
H
18
0.295
vasp
0.001
mse-gucc
12
C
60
H
18
2.070
vasp
0.001
mse-gucc
13
C
60
H
18
0.668
vasp
0.002
mse-gucc
14
C
60
H
18
1.121
vasp
0.005
mse-gucc
15
C
60
H
18
0.866
vasp
0.001
mse-gucc
16
C
60
H
18
0.389
vasp
0.001
mse-gucc
17
C
60
H
18
0.062
vasp
0.000
mse-gucc
18
C
60
H
18
0.009
vasp
0.000
mse-gucc
19
C
60
H
18
0.008
vasp
0.000
mse-gucc
20
C
60
H
18
0.010
vasp
0.000
mse-gucc
21
C
60
H
18
1.042
vasp
0.003
mse-gucc
22
C
60
H
18
0.009
vasp
0.000
mse-gucc
23
C
60
H
18
0.008
vasp
0.000
mse-gucc
24
C
60
H
18
0.579
vasp
0.001
mse-gucc
25
C
60
H
18
0.010
vasp
0.000
mse-gucc
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