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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)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Number of atoms
✕
Maximum force
✕
1
C
60
H
24
7652.244
84
0.074
2
C
60
H
24
5086.352
84
0.411
3
C
60
H
24
5099.068
84
0.940
4
C
60
H
24
4496.830
84
0.807
5
C
60
H
24
7807.719
84
0.273
6
C
60
H
24
4132.325
84
0.991
7
C
60
H
24
6310.179
84
0.497
8
C
60
H
24
1365.100
84
10.605
9
C
60
H
24
7815.418
84
0.029
10
C
60
H
24
5994.587
84
0.805
11
C
60
H
24
8000.000
84
0.009
12
C
60
H
24
7380.108
84
0.099
13
C
60
H
24
4421.837
84
0.787
14
C
60
H
24
5343.978
84
0.581
15
C
60
H
24
5115.069
84
0.420
16
C
60
H
24
1456.903
84
14.369
17
C
60
H
24
6363.060
84
0.564
18
C
60
H
24
8000.000
84
0.009
19
C
60
H
24
1435.733
84
10.655
20
C
60
H
24
4242.784
84
0.552
21
C
60
H
24
4819.303
84
0.764
22
C
60
H
24
7132.046
84
0.290
23
C
60
H
24
4067.095
84
0.473
24
C
60
H
24
7466.286
84
0.268
25
C
60
H
24
6167.320
84
0.669
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