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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 351-375 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)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
351
C
60
H
18
0.010
352
C
60
H
18
0.012
353
C
60
H
18
0.009
354
C
60
H
18
0.009
355
C
60
H
18
0.016
356
C
60
H
18
0.009
357
C
60
H
18
0.015
358
C
60
H
18
0.013
359
C
60
H
18
0.013
360
C
60
H
18
0.011
361
C
60
H
18
0.009
362
C
60
H
18
0.010
363
C
60
H
18
0.009
364
C
60
H
18
0.010
365
C
60
H
18
0.008
366
C
60
H
18
0.009
367
C
60
H
18
0.016
368
C
60
H
18
0.020
369
C
60
H
18
0.012
370
C
60
H
18
0.014
371
C
60
H
18
0.009
372
C
60
H
18
0.013
373
C
60
H
18
0.014
374
C
60
H
18
0.017
375
C
60
H
18
0.010
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