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SAGAR
Database
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
perms_number
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
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Time since creation (age)
ASE-calculator name (calculator)
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_number
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
Maximum force
✕
1
C
60
H
36
0.000
0.008
2
C
60
H
36
0.000
0.009
3
C
60
H
36
0.000
0.009
4
C
60
H
36
0.000
0.007
5
C
60
H
36
0.000
0.010
6
C
60
H
36
0.000
0.008
7
C
60
H
36
0.000
0.009
8
C
60
H
36
0.000
0.007
9
C
60
H
36
0.000
0.009
10
C
60
H
36
0.000
0.009
11
C
60
H
36
0.000
0.009
12
C
60
H
36
0.000
0.007
13
C
60
H
36
0.000
0.010
14
C
60
H
36
0.000
0.009
15
C
60
H
36
0.000
0.008
16
C
60
H
36
0.000
0.009
17
C
60
H
36
0.000
0.009
18
C
60
H
36
0.000
0.010
19
C
60
H
36
0.000
0.009
20
C
60
H
36
0.000
0.009
21
C
60
H
36
0.000
0.008
22
C
60
H
36
0.000
0.010
23
C
60
H
36
0.000
0.009
24
C
60
H
36
0.000
0.035
25
C
60
H
36
0.000
0.010
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