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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)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Volume
✕
1
C
60
H
18
0.010
8000.000
2
C
60
H
18
0.103
7502.572
3
C
60
H
18
0.514
4843.699
4
C
60
H
18
0.010
8000.000
5
C
60
H
18
0.777
4901.317
6
C
60
H
18
0.842
3491.818
7
C
60
H
18
0.043
7583.240
8
C
60
H
18
0.877
4326.471
9
C
60
H
18
0.009
8000.000
10
C
60
H
18
0.692
3306.728
11
C
60
H
18
0.295
3208.464
12
C
60
H
18
2.070
4843.897
13
C
60
H
18
0.668
4350.536
14
C
60
H
18
1.121
4919.381
15
C
60
H
18
0.866
5597.694
16
C
60
H
18
0.389
4564.732
17
C
60
H
18
0.062
7498.766
18
C
60
H
18
0.009
8000.000
19
C
60
H
18
0.008
8000.000
20
C
60
H
18
0.010
8000.000
21
C
60
H
18
1.042
5184.820
22
C
60
H
18
0.009
8000.000
23
C
60
H
18
0.008
8000.000
24
C
60
H
18
0.579
4740.028
25
C
60
H
18
0.010
8000.000
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