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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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_number
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
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↓
ID
✕
Formula
✕
Mass
✕
Username
✕
1
C
60
H
36
756.948
hecc
2
C
60
H
36
756.948
hecc
3
C
60
H
36
756.948
hecc
4
C
60
H
36
756.948
hecc
5
C
60
H
36
756.948
hecc
6
C
60
H
36
756.948
hecc
7
C
60
H
36
756.948
hecc
8
C
60
H
36
756.948
hecc
9
C
60
H
36
756.948
hecc
10
C
60
H
36
756.948
hecc
11
C
60
H
36
756.948
hecc
12
C
60
H
36
756.948
hecc
13
C
60
H
36
756.948
hecc
14
C
60
H
36
756.948
hecc
15
C
60
H
36
756.948
hecc
16
C
60
H
36
756.948
hecc
17
C
60
H
36
756.948
hecc
18
C
60
H
36
756.948
hecc
19
C
60
H
36
756.948
hecc
20
C
60
H
36
756.948
hecc
21
C
60
H
36
756.948
hecc
22
C
60
H
36
756.948
hecc
23
C
60
H
36
756.948
hecc
24
C
60
H
36
756.948
hecc
25
C
60
H
36
756.948
hecc
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