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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 101-125 out of 414
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
101
C
60
H
36
0.009
102
C
60
H
36
0.217
103
C
60
H
36
0.010
104
C
60
H
36
0.009
105
C
60
H
36
0.010
106
C
60
H
36
0.010
107
C
60
H
36
0.009
108
C
60
H
36
0.009
109
C
60
H
36
0.009
110
C
60
H
36
0.009
111
C
60
H
36
0.010
112
C
60
H
36
0.010
113
C
60
H
36
0.010
114
C
60
H
36
0.007
115
C
60
H
36
0.010
116
C
60
H
36
0.009
117
C
60
H
36
0.008
118
C
60
H
36
0.009
119
C
60
H
36
0.009
120
C
60
H
36
0.009
121
C
60
H
36
0.010
122
C
60
H
36
0.008
123
C
60
H
36
0.009
124
C
60
H
36
0.007
125
C
60
H
36
0.009
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