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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 26-17 out of 17
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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
50
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200
↓
ID
✕
Formula
✕
Username
✕
Mass
✕
26
C
60
H
36
hecc
756.948
27
C
60
H
36
hecc
756.948
28
C
60
H
36
hecc
756.948
29
C
60
H
36
hecc
756.948
30
C
60
H
36
hecc
756.948
31
C
60
H
36
hecc
756.948
32
C
60
H
36
hecc
756.948
33
C
60
H
36
hecc
756.948
34
C
60
H
36
hecc
756.948
35
C
60
H
36
hecc
756.948
36
C
60
H
36
hecc
756.948
37
C
60
H
36
hecc
756.948
38
C
60
H
36
hecc
756.948
39
C
60
H
36
hecc
756.948
40
C
60
H
36
hecc
756.948
41
C
60
H
36
hecc
756.948
42
C
60
H
36
hecc
756.948
43
C
60
H
36
hecc
756.948
44
C
60
H
36
hecc
756.948
45
C
60
H
36
hecc
756.948
46
C
60
H
36
hecc
756.948
47
C
60
H
36
hecc
756.948
48
C
60
H
36
hecc
756.948
49
C
60
H
36
hecc
756.948
50
C
60
H
36
hecc
756.948
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