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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 301-325 out of 594
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
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200
↓
ID
✕
Formula
✕
Username
✕
Volume
✕
Maximum force
✕
Number of atoms
✕
301
C
60
H
18
mse-gucc
8000.000
0.024
78
302
C
60
H
18
mse-gucc
8000.000
0.014
78
303
C
60
H
18
mse-gucc
8000.000
0.011
78
304
C
60
H
18
mse-gucc
8000.000
0.021
78
305
C
60
H
18
mse-gucc
8000.000
0.033
78
306
C
60
H
18
mse-gucc
8000.000
0.010
78
307
C
60
H
18
mse-gucc
8000.000
0.009
78
308
C
60
H
18
mse-gucc
8000.000
0.017
78
309
C
60
H
18
mse-gucc
8000.000
0.007
78
310
C
60
H
18
mse-gucc
8000.000
0.010
78
311
C
60
H
18
mse-gucc
8000.000
0.009
78
312
C
60
H
18
mse-gucc
8000.000
0.009
78
313
C
60
H
18
mse-gucc
8000.000
0.008
78
314
C
60
H
18
mse-gucc
8000.000
0.008
78
315
C
60
H
18
mse-gucc
8000.000
0.008
78
316
C
60
H
18
mse-gucc
8000.000
0.010
78
317
C
60
H
18
mse-gucc
8000.000
0.010
78
318
C
60
H
18
mse-gucc
8000.000
0.016
78
319
C
60
H
18
mse-gucc
8000.000
0.012
78
320
C
60
H
18
mse-gucc
8000.000
0.012
78
321
C
60
H
18
mse-gucc
8000.000
0.009
78
322
C
60
H
18
mse-gucc
8000.000
0.010
78
323
C
60
H
18
mse-gucc
8000.000
0.009
78
324
C
60
H
18
mse-gucc
8000.000
0.258
78
325
C
60
H
18
mse-gucc
8000.000
0.456
78
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