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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 376-400 out of 414
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Mass
✕
Number of atoms
✕
376
C
60
H
18
0.009
738.804
78
377
C
60
H
18
0.020
738.804
78
378
C
60
H
18
0.010
738.804
78
379
C
60
H
18
0.013
738.804
78
380
C
60
H
18
0.021
738.804
78
381
C
60
H
18
0.008
738.804
78
382
C
60
H
18
0.013
738.804
78
383
C
60
H
18
0.014
738.804
78
384
C
60
H
18
0.015
738.804
78
385
C
60
H
18
0.022
738.804
78
386
C
60
H
18
0.008
738.804
78
387
C
60
H
18
0.010
738.804
78
388
C
60
H
18
0.009
738.804
78
389
C
60
H
18
0.019
738.804
78
390
C
60
H
18
0.017
738.804
78
391
C
60
H
18
0.017
738.804
78
392
C
60
H
18
0.007
738.804
78
393
C
60
H
18
0.014
738.804
78
394
C
60
H
18
0.010
738.804
78
395
C
60
H
18
0.010
738.804
78
396
C
60
H
18
0.020
738.804
78
397
C
60
H
18
0.008
738.804
78
398
C
60
H
18
0.011
738.804
78
399
C
60
H
18
0.008
738.804
78
400
C
60
H
18
0.018
738.804
78
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