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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 26-50 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
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
PBC
✕
Username
✕
26
C
60
H
18
TTT
mse-gucc
27
C
60
H
18
TTT
mse-gucc
28
C
60
H
18
TTT
mse-gucc
29
C
60
H
18
TTT
mse-gucc
30
C
60
H
18
TTT
mse-gucc
31
C
60
H
18
TTT
mse-gucc
32
C
60
H
18
TTT
mse-gucc
33
C
60
H
18
TTT
mse-gucc
34
C
60
H
18
TTT
mse-gucc
35
C
60
H
18
TTT
mse-gucc
36
C
60
H
18
TTT
mse-gucc
37
C
60
H
18
TTT
mse-gucc
38
C
60
H
18
TTT
mse-gucc
39
C
60
H
18
TTT
mse-gucc
40
C
60
H
18
TTT
mse-gucc
41
C
60
H
18
TTT
mse-gucc
42
C
60
H
18
TTT
mse-gucc
43
C
60
H
18
TTT
mse-gucc
44
C
60
H
18
TTT
mse-gucc
45
C
60
H
18
TTT
mse-gucc
46
C
60
H
18
TTT
mse-gucc
47
C
60
H
18
TTT
mse-gucc
48
C
60
H
18
TTT
mse-gucc
49
C
60
H
18
TTT
mse-gucc
50
C
60
H
18
TTT
mse-gucc
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