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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 101-125 out of 414
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
101
C
60
H
18
-597.097
102
C
60
H
18
-590.967
103
C
60
H
18
-595.597
104
C
60
H
18
-592.900
105
C
60
H
18
-589.547
106
C
60
H
18
-589.673
107
C
60
H
18
-592.796
108
C
60
H
18
-590.711
109
C
60
H
18
-592.437
110
C
60
H
18
-592.253
111
C
60
H
18
-592.325
112
C
60
H
18
-593.631
113
C
60
H
18
-593.119
114
C
60
H
18
-595.165
115
C
60
H
18
-587.053
116
C
60
H
18
-593.900
117
C
60
H
18
-594.583
118
C
60
H
18
-598.422
119
C
60
H
18
-595.745
120
C
60
H
18
-587.543
121
C
60
H
18
-592.692
122
C
60
H
18
-597.235
123
C
60
H
18
-583.021
124
C
60
H
18
-592.369
125
C
60
H
18
-594.254
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