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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 201-8 out of 8
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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
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Maximum stress
✕
Username
✕
201
C
60
H
18
3699.495
0.009
mse-gucc
202
C
60
H
18
8000.000
0.000
mse-gucc
203
C
60
H
18
8000.000
0.000
mse-gucc
204
C
60
H
18
8000.000
0.000
mse-gucc
205
C
60
H
18
4937.039
0.003
mse-gucc
206
C
60
H
18
8000.000
0.000
mse-gucc
207
C
60
H
18
5057.478
0.001
mse-gucc
208
C
60
H
18
4294.041
0.001
mse-gucc
209
C
60
H
18
8000.000
0.000
mse-gucc
210
C
60
H
18
5332.167
0.001
mse-gucc
211
C
60
H
18
8000.000
0.000
mse-gucc
212
C
60
H
18
8000.000
0.000
mse-gucc
213
C
60
H
18
4985.842
0.001
mse-gucc
214
C
60
H
18
4679.675
0.001
mse-gucc
215
C
60
H
18
8000.000
0.000
mse-gucc
216
C
60
H
18
7718.539
0.000
mse-gucc
217
C
60
H
18
8000.000
0.000
mse-gucc
218
C
60
H
18
8000.000
0.000
mse-gucc
219
C
60
H
18
8000.000
0.000
mse-gucc
220
C
60
H
18
6446.982
0.000
mse-gucc
221
C
60
H
18
7499.958
0.000
mse-gucc
222
C
60
H
18
3601.157
0.006
mse-gucc
223
C
60
H
18
7278.839
0.000
mse-gucc
224
C
60
H
18
3584.184
0.001
mse-gucc
225
C
60
H
18
8000.000
0.000
mse-gucc
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