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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 1-17 out of 17
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
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
✕
Maximum force
✕
46
C
60
H
18
109.571
123
C
60
H
18
3.149
253
C
60
H
18
4.266
120
C
60
H
18
3.780
39
C
60
H
18
262.047
11
C
60
H
18
0.295
10
C
60
H
18
0.692
124
C
60
H
18
0.632
6
C
60
H
18
0.842
151
C
60
H
18
1.465
112
C
60
H
18
0.508
224
C
60
H
18
0.884
130
C
60
H
18
0.728
222
C
60
H
18
1.136
245
C
60
H
18
0.564
30
C
60
H
18
0.929
129
C
60
H
18
0.836
192
C
60
H
18
0.717
201
C
60
H
18
1.455
155
C
60
H
18
0.400
119
C
60
H
18
1.458
186
C
60
H
18
0.970
181
C
60
H
18
1.068
100
C
60
H
18
0.876
104
C
60
H
18
0.563
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