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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 1-8 out of 8
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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
✕
Age
✕
Volume
✕
Maximum force
✕
1
C
60
H
24
55M
7652.244
0.074
2
C
60
H
24
55M
5086.352
0.411
3
C
60
H
24
55M
5099.068
0.940
4
C
60
H
24
55M
4496.830
0.807
5
C
60
H
24
55M
7807.719
0.273
6
C
60
H
24
55M
4132.325
0.991
7
C
60
H
24
55M
6310.179
0.497
8
C
60
H
24
55M
1365.100
10.605
9
C
60
H
24
55M
7815.418
0.029
10
C
60
H
24
55M
5994.587
0.805
11
C
60
H
24
55M
8000.000
0.009
12
C
60
H
24
55M
7380.108
0.099
13
C
60
H
24
55M
4421.837
0.787
14
C
60
H
24
55M
5343.978
0.581
15
C
60
H
24
55M
5115.069
0.420
16
C
60
H
24
55M
1456.903
14.369
17
C
60
H
24
55M
6363.060
0.564
18
C
60
H
24
55M
8000.000
0.009
19
C
60
H
24
55M
1435.733
10.655
20
C
60
H
24
55M
4242.784
0.552
21
C
60
H
24
55M
4819.303
0.764
22
C
60
H
24
55M
7132.046
0.290
23
C
60
H
24
55M
4067.095
0.473
24
C
60
H
24
55M
7466.286
0.268
25
C
60
H
24
55M
6167.320
0.669
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