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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 126-150 out of 414
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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
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ID
✕
Formula
✕
Maximum force
✕
126
C
60
H
18
0.603
127
C
60
H
18
0.406
128
C
60
H
18
0.860
129
C
60
H
18
0.836
130
C
60
H
18
0.728
131
C
60
H
18
0.428
132
C
60
H
18
0.981
133
C
60
H
18
0.009
134
C
60
H
18
0.745
135
C
60
H
18
0.211
136
C
60
H
18
1.121
137
C
60
H
18
1.178
138
C
60
H
18
0.009
139
C
60
H
18
0.009
140
C
60
H
18
1.262
141
C
60
H
18
0.010
142
C
60
H
18
0.359
143
C
60
H
18
0.620
144
C
60
H
18
0.302
145
C
60
H
18
0.723
146
C
60
H
18
0.344
147
C
60
H
18
0.837
148
C
60
H
18
0.771
149
C
60
H
18
0.008
150
C
60
H
18
0.840
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