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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
perms_number
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
36
0.024
352
C
60
H
36
0.047
353
C
60
H
36
0.056
354
C
60
H
36
0.040
355
C
60
H
36
0.017
356
C
60
H
36
0.018
357
C
60
H
36
0.119
358
C
60
H
36
0.137
359
C
60
H
36
0.022
360
C
60
H
36
0.025
361
C
60
H
36
0.024
362
C
60
H
36
0.028
363
C
60
H
36
0.018
364
C
60
H
36
0.010
365
C
60
H
36
0.028
366
C
60
H
36
0.018
367
C
60
H
36
0.017
368
C
60
H
36
0.035
369
C
60
H
36
0.150
370
C
60
H
36
0.015
371
C
60
H
36
0.015
372
C
60
H
36
0.016
373
C
60
H
36
0.037
374
C
60
H
36
0.024
375
C
60
H
36
0.017
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