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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)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
↓
ID
✕
Formula
✕
Maximum force
✕
Username
✕
1
C
60
H
24
0.074
mse-gucc
2
C
60
H
24
0.411
mse-gucc
3
C
60
H
24
0.940
mse-gucc
4
C
60
H
24
0.807
mse-gucc
5
C
60
H
24
0.273
mse-gucc
6
C
60
H
24
0.991
mse-gucc
7
C
60
H
24
0.497
mse-gucc
8
C
60
H
24
10.605
mse-gucc
9
C
60
H
24
0.029
mse-gucc
10
C
60
H
24
0.805
mse-gucc
11
C
60
H
24
0.009
mse-gucc
12
C
60
H
24
0.099
mse-gucc
13
C
60
H
24
0.787
mse-gucc
14
C
60
H
24
0.581
mse-gucc
15
C
60
H
24
0.420
mse-gucc
16
C
60
H
24
14.369
mse-gucc
17
C
60
H
24
0.564
mse-gucc
18
C
60
H
24
0.009
mse-gucc
19
C
60
H
24
10.655
mse-gucc
20
C
60
H
24
0.552
mse-gucc
21
C
60
H
24
0.764
mse-gucc
22
C
60
H
24
0.290
mse-gucc
23
C
60
H
24
0.473
mse-gucc
24
C
60
H
24
0.268
mse-gucc
25
C
60
H
24
0.669
mse-gucc
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