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