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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)
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)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Volume
✕
perms_num
✕
Username
✕
176
C
60
H
18
0.000
4277.044
1
mse-gucc
177
C
60
H
18
0.000
4621.950
1
mse-gucc
178
C
60
H
18
0.000
8000.000
1
mse-gucc
179
C
60
H
18
0.000
7163.722
1
mse-gucc
180
C
60
H
18
0.000
5685.236
1
mse-gucc
181
C
60
H
18
0.000
3813.034
1
mse-gucc
182
C
60
H
18
0.000
6773.446
1
mse-gucc
183
C
60
H
18
0.000
8000.000
1
mse-gucc
184
C
60
H
18
0.000
8000.000
1
mse-gucc
185
C
60
H
18
0.000
8000.000
1
mse-gucc
186
C
60
H
18
0.000
3800.311
1
mse-gucc
187
C
60
H
18
0.000
6963.532
1
mse-gucc
188
C
60
H
18
0.000
5341.106
1
mse-gucc
189
C
60
H
18
0.000
4884.844
1
mse-gucc
190
C
60
H
18
0.000
7621.585
1
mse-gucc
191
C
60
H
18
0.000
5047.702
1
mse-gucc
192
C
60
H
18
0.000
3696.282
1
mse-gucc
193
C
60
H
18
0.000
4448.744
1
mse-gucc
194
C
60
H
18
0.000
8000.000
1
mse-gucc
195
C
60
H
18
0.000
4545.284
1
mse-gucc
196
C
60
H
18
0.000
8000.000
1
mse-gucc
197
C
60
H
18
0.000
8000.000
1
mse-gucc
198
C
60
H
18
0.000
8000.000
1
mse-gucc
199
C
60
H
18
0.000
4440.896
1
mse-gucc
200
C
60
H
18
0.000
4367.222
1
mse-gucc
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