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