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