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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 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)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
PBC
✕
Volume
✕
26
C
60
H
24
TTT
4647.561
27
C
60
H
24
TTT
3336.302
28
C
60
H
24
TTT
8000.000
29
C
60
H
24
TTT
8000.000
30
C
60
H
24
TTT
662.867
31
C
60
H
24
TTT
4965.938
32
C
60
H
24
TTT
5231.929
33
C
60
H
24
TTT
8000.000
34
C
60
H
24
TTT
4371.168
35
C
60
H
24
TTT
4247.095
36
C
60
H
24
TTT
1655.683
37
C
60
H
24
TTT
6986.559
38
C
60
H
24
TTT
7770.714
39
C
60
H
24
TTT
4210.023
40
C
60
H
24
TTT
8000.000
41
C
60
H
24
TTT
4162.465
42
C
60
H
24
TTT
3745.303
43
C
60
H
24
TTT
3592.390
44
C
60
H
24
TTT
4118.665
45
C
60
H
24
TTT
3946.720
46
C
60
H
24
TTT
4850.009
47
C
60
H
24
TTT
6482.213
48
C
60
H
24
TTT
3975.722
49
C
60
H
24
TTT
4696.382
50
C
60
H
24
TTT
372.574
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