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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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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
✕
Age
✕
101
C
60
H
18
-597.097
53M
102
C
60
H
18
-590.967
53M
103
C
60
H
18
-595.597
53M
104
C
60
H
18
-592.900
53M
105
C
60
H
18
-589.547
53M
106
C
60
H
18
-589.673
53M
107
C
60
H
18
-592.796
53M
108
C
60
H
18
-590.711
53M
109
C
60
H
18
-592.437
53M
110
C
60
H
18
-592.253
53M
111
C
60
H
18
-592.325
53M
112
C
60
H
18
-593.631
53M
113
C
60
H
18
-593.119
53M
114
C
60
H
18
-595.165
53M
115
C
60
H
18
-587.053
53M
116
C
60
H
18
-593.900
53M
117
C
60
H
18
-594.583
53M
118
C
60
H
18
-598.422
53M
119
C
60
H
18
-595.745
53M
120
C
60
H
18
-587.543
53M
121
C
60
H
18
-592.692
53M
122
C
60
H
18
-597.235
53M
123
C
60
H
18
-583.021
53M
124
C
60
H
18
-592.369
53M
125
C
60
H
18
-594.254
53M
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