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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 101-31 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Volume
✕
Energy
✕
Charge
✕
101
C
60
H
36
0.009
8000.000
-658.572
0.000
102
C
60
H
36
0.217
8000.000
-659.930
0.000
103
C
60
H
36
0.010
8000.000
-659.408
0.000
104
C
60
H
36
0.009
8000.000
-664.032
0.000
105
C
60
H
36
0.010
8000.000
-663.900
0.000
106
C
60
H
36
0.010
8000.000
-659.740
0.000
107
C
60
H
36
0.009
8000.000
-664.526
0.000
108
C
60
H
36
0.009
8000.000
-663.731
0.000
109
C
60
H
36
0.009
8000.000
-659.571
0.000
110
C
60
H
36
0.009
8000.000
-664.176
0.000
111
C
60
H
36
0.010
8000.000
-663.860
0.000
112
C
60
H
36
0.010
8000.000
-664.935
0.000
113
C
60
H
36
0.010
8000.000
-664.507
0.000
114
C
60
H
36
0.007
8000.000
-664.792
0.000
115
C
60
H
36
0.010
8000.000
-665.293
0.000
116
C
60
H
36
0.009
8000.000
-664.095
0.000
117
C
60
H
36
0.008
8000.000
-659.322
0.000
118
C
60
H
36
0.009
8000.000
-660.832
0.000
119
C
60
H
36
0.009
8000.000
-660.287
0.000
120
C
60
H
36
0.009
8000.000
-656.668
0.000
121
C
60
H
36
0.010
8000.000
-660.216
0.000
122
C
60
H
36
0.008
8000.000
-661.874
0.000
123
C
60
H
36
0.009
8000.000
-662.844
0.000
124
C
60
H
36
0.007
8000.000
-660.312
0.000
125
C
60
H
36
0.009
8000.000
-660.034
0.000
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