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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 176-200 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)
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
✕
Mass
✕
Number of atoms
✕
176
C
60
H
18
1.222
738.804
78
177
C
60
H
18
1.208
738.804
78
178
C
60
H
18
0.008
738.804
78
179
C
60
H
18
0.210
738.804
78
180
C
60
H
18
0.617
738.804
78
181
C
60
H
18
1.068
738.804
78
182
C
60
H
18
0.380
738.804
78
183
C
60
H
18
0.009
738.804
78
184
C
60
H
18
0.010
738.804
78
185
C
60
H
18
0.008
738.804
78
186
C
60
H
18
0.970
738.804
78
187
C
60
H
18
0.225
738.804
78
188
C
60
H
18
1.139
738.804
78
189
C
60
H
18
1.040
738.804
78
190
C
60
H
18
0.109
738.804
78
191
C
60
H
18
1.072
738.804
78
192
C
60
H
18
0.717
738.804
78
193
C
60
H
18
0.903
738.804
78
194
C
60
H
18
0.008
738.804
78
195
C
60
H
18
0.313
738.804
78
196
C
60
H
18
0.010
738.804
78
197
C
60
H
18
0.009
738.804
78
198
C
60
H
18
0.010
738.804
78
199
C
60
H
18
0.794
738.804
78
200
C
60
H
18
0.445
738.804
78
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