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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)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
✕
Username
✕
Number of atoms
✕
1
C
60
H
24
mse-gucc
84
2
C
60
H
24
mse-gucc
84
3
C
60
H
24
mse-gucc
84
4
C
60
H
24
mse-gucc
84
5
C
60
H
24
mse-gucc
84
6
C
60
H
24
mse-gucc
84
7
C
60
H
24
mse-gucc
84
8
C
60
H
24
mse-gucc
84
9
C
60
H
24
mse-gucc
84
10
C
60
H
24
mse-gucc
84
11
C
60
H
24
mse-gucc
84
12
C
60
H
24
mse-gucc
84
13
C
60
H
24
mse-gucc
84
14
C
60
H
24
mse-gucc
84
15
C
60
H
24
mse-gucc
84
16
C
60
H
24
mse-gucc
84
17
C
60
H
24
mse-gucc
84
18
C
60
H
24
mse-gucc
84
19
C
60
H
24
mse-gucc
84
20
C
60
H
24
mse-gucc
84
21
C
60
H
24
mse-gucc
84
22
C
60
H
24
mse-gucc
84
23
C
60
H
24
mse-gucc
84
24
C
60
H
24
mse-gucc
84
25
C
60
H
24
mse-gucc
84
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