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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 101-31 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)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
ID
✕
Formula
✕
Maximum stress
✕
101
C
60
H
18
0.001
102
C
60
H
18
0.000
103
C
60
H
18
0.001
104
C
60
H
18
0.001
105
C
60
H
18
0.000
106
C
60
H
18
0.001
107
C
60
H
18
0.000
108
C
60
H
18
0.002
109
C
60
H
18
0.000
110
C
60
H
18
0.000
111
C
60
H
18
0.000
112
C
60
H
18
0.000
113
C
60
H
18
0.000
114
C
60
H
18
0.000
115
C
60
H
18
0.000
116
C
60
H
18
0.000
117
C
60
H
18
0.001
118
C
60
H
18
0.000
119
C
60
H
18
0.006
120
C
60
H
18
0.062
121
C
60
H
18
0.000
122
C
60
H
18
0.000
123
C
60
H
18
0.094
124
C
60
H
18
0.000
125
C
60
H
18
0.000
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