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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
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 1-8 out of 8
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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
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Volume
✕
1
C
60
H
36
0.008
8000.000
2
C
60
H
36
0.009
8000.000
3
C
60
H
36
0.009
8000.000
4
C
60
H
36
0.007
8000.000
5
C
60
H
36
0.010
8000.000
6
C
60
H
36
0.008
8000.000
7
C
60
H
36
0.009
8000.000
8
C
60
H
36
0.007
8000.000
9
C
60
H
36
0.009
8000.000
10
C
60
H
36
0.009
8000.000
11
C
60
H
36
0.009
8000.000
12
C
60
H
36
0.007
8000.000
13
C
60
H
36
0.010
8000.000
14
C
60
H
36
0.009
8000.000
15
C
60
H
36
0.008
8000.000
16
C
60
H
36
0.009
8000.000
17
C
60
H
36
0.009
8000.000
18
C
60
H
36
0.010
8000.000
19
C
60
H
36
0.009
8000.000
20
C
60
H
36
0.009
8000.000
21
C
60
H
36
0.008
8000.000
22
C
60
H
36
0.010
8000.000
23
C
60
H
36
0.009
8000.000
24
C
60
H
36
0.035
8000.000
25
C
60
H
36
0.010
8000.000
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