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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
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 414
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Maximum stress
✕
Energy
✕
1
C
60
H
18
0.010
0.000
-601.226
2
C
60
H
18
0.103
0.000
-597.550
3
C
60
H
18
0.514
0.001
-594.198
4
C
60
H
18
0.010
0.000
-595.860
5
C
60
H
18
0.777
0.001
-594.706
6
C
60
H
18
0.842
0.001
-595.719
7
C
60
H
18
0.043
0.000
-596.924
8
C
60
H
18
0.877
0.001
-597.862
9
C
60
H
18
0.009
0.000
-595.755
10
C
60
H
18
0.692
0.001
-595.314
11
C
60
H
18
0.295
0.001
-594.009
12
C
60
H
18
2.070
0.001
-589.931
13
C
60
H
18
0.668
0.002
-593.931
14
C
60
H
18
1.121
0.005
-592.196
15
C
60
H
18
0.866
0.001
-595.084
16
C
60
H
18
0.389
0.001
-597.082
17
C
60
H
18
0.062
0.000
-596.384
18
C
60
H
18
0.009
0.000
-596.571
19
C
60
H
18
0.008
0.000
-596.873
20
C
60
H
18
0.010
0.000
-592.840
21
C
60
H
18
1.042
0.003
-596.337
22
C
60
H
18
0.009
0.000
-594.138
23
C
60
H
18
0.008
0.000
-598.073
24
C
60
H
18
0.579
0.001
-595.946
25
C
60
H
18
0.010
0.000
-593.749
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