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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 31
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
↓
ID
✕
Formula
✕
Mass
✕
Maximum force
✕
Number of atoms
✕
1
C
60
H
24
744.852
0.074
84
2
C
60
H
24
744.852
0.411
84
3
C
60
H
24
744.852
0.940
84
4
C
60
H
24
744.852
0.807
84
5
C
60
H
24
744.852
0.273
84
6
C
60
H
24
744.852
0.991
84
7
C
60
H
24
744.852
0.497
84
8
C
60
H
24
744.852
10.605
84
9
C
60
H
24
744.852
0.029
84
10
C
60
H
24
744.852
0.805
84
11
C
60
H
24
744.852
0.009
84
12
C
60
H
24
744.852
0.099
84
13
C
60
H
24
744.852
0.787
84
14
C
60
H
24
744.852
0.581
84
15
C
60
H
24
744.852
0.420
84
16
C
60
H
24
744.852
14.369
84
17
C
60
H
24
744.852
0.564
84
18
C
60
H
24
744.852
0.009
84
19
C
60
H
24
744.852
10.655
84
20
C
60
H
24
744.852
0.552
84
21
C
60
H
24
744.852
0.764
84
22
C
60
H
24
744.852
0.290
84
23
C
60
H
24
744.852
0.473
84
24
C
60
H
24
744.852
0.268
84
25
C
60
H
24
744.852
0.669
84
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