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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 1-25 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
perms_number
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
↓
ID
✕
Number of atoms
✕
Maximum force
✕
Mass
✕
Maximum stress
✕
Formula
✕
1
96
0.008
756.948
0.000
C
60
H
36
2
96
0.009
756.948
0.000
C
60
H
36
3
96
0.009
756.948
0.000
C
60
H
36
4
96
0.007
756.948
0.000
C
60
H
36
5
96
0.010
756.948
0.000
C
60
H
36
6
96
0.008
756.948
0.000
C
60
H
36
7
96
0.009
756.948
0.000
C
60
H
36
8
96
0.007
756.948
0.000
C
60
H
36
9
96
0.009
756.948
0.000
C
60
H
36
10
96
0.009
756.948
0.000
C
60
H
36
11
96
0.009
756.948
0.000
C
60
H
36
12
96
0.007
756.948
0.000
C
60
H
36
13
96
0.010
756.948
0.000
C
60
H
36
14
96
0.009
756.948
0.000
C
60
H
36
15
96
0.008
756.948
0.000
C
60
H
36
16
96
0.009
756.948
0.000
C
60
H
36
17
96
0.009
756.948
0.000
C
60
H
36
18
96
0.010
756.948
0.000
C
60
H
36
19
96
0.009
756.948
0.000
C
60
H
36
20
96
0.009
756.948
0.000
C
60
H
36
21
96
0.008
756.948
0.000
C
60
H
36
22
96
0.010
756.948
0.000
C
60
H
36
23
96
0.009
756.948
0.000
C
60
H
36
24
96
0.035
756.948
0.000
C
60
H
36
25
96
0.010
756.948
0.000
C
60
H
36
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