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