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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 517
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
perms_number
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
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ID
✕
Formula
✕
Maximum stress
✕
Number of atoms
✕
Energy
✕
1
C
60
H
36
0.000
96
-664.129
2
C
60
H
36
0.000
96
-659.249
3
C
60
H
36
0.000
96
-661.409
4
C
60
H
36
0.000
96
-660.159
5
C
60
H
36
0.000
96
-661.937
6
C
60
H
36
0.000
96
-664.129
7
C
60
H
36
0.000
96
-660.996
8
C
60
H
36
0.000
96
-661.328
9
C
60
H
36
0.000
96
-660.030
10
C
60
H
36
0.000
96
-663.098
11
C
60
H
36
0.000
96
-663.370
12
C
60
H
36
0.000
96
-663.622
13
C
60
H
36
0.000
96
-661.471
14
C
60
H
36
0.000
96
-662.397
15
C
60
H
36
0.000
96
-662.046
16
C
60
H
36
0.000
96
-662.488
17
C
60
H
36
0.000
96
-662.922
18
C
60
H
36
0.000
96
-662.253
19
C
60
H
36
0.000
96
-661.658
20
C
60
H
36
0.000
96
-662.636
21
C
60
H
36
0.000
96
-661.610
22
C
60
H
36
0.000
96
-662.040
23
C
60
H
36
0.000
96
-660.932
24
C
60
H
36
0.000
96
-661.412
25
C
60
H
36
0.000
96
-662.370
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