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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 517
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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)
Periodic boundary conditions (pbc)
perms_number
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Username
✕
1
C
60
H
36
8000.000
hecc
2
C
60
H
36
8000.000
hecc
3
C
60
H
36
8000.000
hecc
4
C
60
H
36
8000.000
hecc
5
C
60
H
36
8000.000
hecc
6
C
60
H
36
8000.000
hecc
7
C
60
H
36
8000.000
hecc
8
C
60
H
36
8000.000
hecc
9
C
60
H
36
8000.000
hecc
10
C
60
H
36
8000.000
hecc
11
C
60
H
36
8000.000
hecc
12
C
60
H
36
8000.000
hecc
13
C
60
H
36
8000.000
hecc
14
C
60
H
36
8000.000
hecc
15
C
60
H
36
8000.000
hecc
16
C
60
H
36
8000.000
hecc
17
C
60
H
36
8000.000
hecc
18
C
60
H
36
8000.000
hecc
19
C
60
H
36
8000.000
hecc
20
C
60
H
36
8000.000
hecc
21
C
60
H
36
8000.000
hecc
22
C
60
H
36
8000.000
hecc
23
C
60
H
36
8000.000
hecc
24
C
60
H
36
8000.000
hecc
25
C
60
H
36
8000.000
hecc
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