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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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ASE-calculator name (calculator)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
perms_number
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Number of atoms
✕
Charge
✕
Volume
✕
Age
✕
1
C
60
H
36
-664.129
96
0.000
8000.000
5y
2
C
60
H
36
-659.249
96
0.000
8000.000
5y
3
C
60
H
36
-661.409
96
0.000
8000.000
5y
4
C
60
H
36
-660.159
96
0.000
8000.000
5y
5
C
60
H
36
-661.937
96
0.000
8000.000
5y
6
C
60
H
36
-664.129
96
0.000
8000.000
5y
7
C
60
H
36
-660.996
96
0.000
8000.000
5y
8
C
60
H
36
-661.328
96
0.000
8000.000
5y
9
C
60
H
36
-660.030
96
0.000
8000.000
5y
10
C
60
H
36
-663.098
96
0.000
8000.000
5y
11
C
60
H
36
-663.370
96
0.000
8000.000
5y
12
C
60
H
36
-663.622
96
0.000
8000.000
5y
13
C
60
H
36
-661.471
96
0.000
8000.000
5y
14
C
60
H
36
-662.397
96
0.000
8000.000
5y
15
C
60
H
36
-662.046
96
0.000
8000.000
5y
16
C
60
H
36
-662.488
96
0.000
8000.000
5y
17
C
60
H
36
-662.922
96
0.000
8000.000
5y
18
C
60
H
36
-662.253
96
0.000
8000.000
5y
19
C
60
H
36
-661.658
96
0.000
8000.000
5y
20
C
60
H
36
-662.636
96
0.000
8000.000
5y
21
C
60
H
36
-661.610
96
0.000
8000.000
5y
22
C
60
H
36
-662.040
96
0.000
8000.000
5y
23
C
60
H
36
-660.932
96
0.000
8000.000
5y
24
C
60
H
36
-661.412
96
0.000
8000.000
5y
25
C
60
H
36
-662.370
96
0.000
8000.000
5y
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