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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
perms_number
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 51-31 out of 31
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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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_number
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
↓
ID
✕
Formula
✕
Mass
✕
51
C
60
H
36
756.948
52
C
60
H
36
756.948
53
C
60
H
36
756.948
54
C
60
H
36
756.948
55
C
60
H
36
756.948
56
C
60
H
36
756.948
57
C
60
H
36
756.948
58
C
60
H
36
756.948
59
C
60
H
36
756.948
60
C
60
H
36
756.948
61
C
60
H
36
756.948
62
C
60
H
36
756.948
63
C
60
H
36
756.948
64
C
60
H
36
756.948
65
C
60
H
36
756.948
66
C
60
H
36
756.948
67
C
60
H
36
756.948
68
C
60
H
36
756.948
69
C
60
H
36
756.948
70
C
60
H
36
756.948
71
C
60
H
36
756.948
72
C
60
H
36
756.948
73
C
60
H
36
756.948
74
C
60
H
36
756.948
75
C
60
H
36
756.948
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