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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 1-50 out of 414
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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)
Volume of unit cell (volume)
Rows: 50
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
1
C
60
H
36
0.008
2
C
60
H
36
0.009
3
C
60
H
36
0.009
4
C
60
H
36
0.007
5
C
60
H
36
0.010
6
C
60
H
36
0.008
7
C
60
H
36
0.009
8
C
60
H
36
0.007
9
C
60
H
36
0.009
10
C
60
H
36
0.009
11
C
60
H
36
0.009
12
C
60
H
36
0.007
13
C
60
H
36
0.010
14
C
60
H
36
0.009
15
C
60
H
36
0.008
16
C
60
H
36
0.009
17
C
60
H
36
0.009
18
C
60
H
36
0.010
19
C
60
H
36
0.009
20
C
60
H
36
0.009
21
C
60
H
36
0.008
22
C
60
H
36
0.010
23
C
60
H
36
0.009
24
C
60
H
36
0.035
25
C
60
H
36
0.010
26
C
60
H
36
0.006
27
C
60
H
36
0.008
28
C
60
H
36
0.008
29
C
60
H
36
0.009
30
C
60
H
36
0.009
31
C
60
H
36
0.007
32
C
60
H
36
0.009
33
C
60
H
36
0.010
34
C
60
H
36
0.010
35
C
60
H
36
0.010
36
C
60
H
36
0.007
37
C
60
H
36
0.009
38
C
60
H
36
0.008
39
C
60
H
36
0.010
40
C
60
H
36
0.009
41
C
60
H
36
0.008
42
C
60
H
36
0.011
43
C
60
H
36
0.008
44
C
60
H
36
0.007
45
C
60
H
36
0.008
46
C
60
H
36
0.010
47
C
60
H
36
0.009
48
C
60
H
36
0.010
49
C
60
H
36
0.009
50
C
60
H
36
0.008
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