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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)
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)
Rows: 25
10
25
50
100
200
Formula
✕
Maximum stress
✕
↓
ID
✕
Volume
✕
C
60
H
18
0.001
101
5059.284
C
60
H
18
0.000
102
7797.880
C
60
H
18
0.001
103
3911.993
C
60
H
18
0.001
104
3861.119
C
60
H
18
0.000
105
8000.000
C
60
H
18
0.001
106
5039.682
C
60
H
18
0.000
107
6768.998
C
60
H
18
0.002
108
4979.050
C
60
H
18
0.000
109
8000.000
C
60
H
18
0.000
110
8000.000
C
60
H
18
0.000
111
6471.926
C
60
H
18
0.000
112
3565.022
C
60
H
18
0.000
113
6767.178
C
60
H
18
0.000
114
8000.000
C
60
H
18
0.000
115
8000.000
C
60
H
18
0.000
116
6841.962
C
60
H
18
0.001
117
5693.452
C
60
H
18
0.000
118
8000.000
C
60
H
18
0.006
119
3772.347
C
60
H
18
0.062
120
1975.953
C
60
H
18
0.000
121
8000.000
C
60
H
18
0.000
122
5877.420
C
60
H
18
0.094
123
1724.406
C
60
H
18
0.000
124
3308.768
C
60
H
18
0.000
125
8000.000
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