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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 594
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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)
Number of atoms (natoms)
perms_num
Volume of unit cell (volume)
Rows: 25
10
25
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200
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ID
✕
Formula
✕
Username
✕
Maximum stress
✕
PBC
✕
1
C
60
H
18
mse-gucc
0.000
TTT
2
C
60
H
18
mse-gucc
0.000
TTT
3
C
60
H
18
mse-gucc
0.001
TTT
4
C
60
H
18
mse-gucc
0.000
TTT
5
C
60
H
18
mse-gucc
0.001
TTT
6
C
60
H
18
mse-gucc
0.001
TTT
7
C
60
H
18
mse-gucc
0.000
TTT
8
C
60
H
18
mse-gucc
0.001
TTT
9
C
60
H
18
mse-gucc
0.000
TTT
10
C
60
H
18
mse-gucc
0.001
TTT
11
C
60
H
18
mse-gucc
0.001
TTT
12
C
60
H
18
mse-gucc
0.001
TTT
13
C
60
H
18
mse-gucc
0.002
TTT
14
C
60
H
18
mse-gucc
0.005
TTT
15
C
60
H
18
mse-gucc
0.001
TTT
16
C
60
H
18
mse-gucc
0.001
TTT
17
C
60
H
18
mse-gucc
0.000
TTT
18
C
60
H
18
mse-gucc
0.000
TTT
19
C
60
H
18
mse-gucc
0.000
TTT
20
C
60
H
18
mse-gucc
0.000
TTT
21
C
60
H
18
mse-gucc
0.003
TTT
22
C
60
H
18
mse-gucc
0.000
TTT
23
C
60
H
18
mse-gucc
0.000
TTT
24
C
60
H
18
mse-gucc
0.001
TTT
25
C
60
H
18
mse-gucc
0.000
TTT
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