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