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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 326-350 out of 517
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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
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
Volume
✕
Maximum force
✕
326
C
60
H
36
0.000
8000.000
0.109
327
C
60
H
36
0.000
8000.000
0.034
328
C
60
H
36
0.000
8000.000
0.061
329
C
60
H
36
0.000
8000.000
0.095
330
C
60
H
36
0.000
8000.000
0.034
331
C
60
H
36
0.000
8000.000
0.072
332
C
60
H
36
0.000
8000.000
0.031
333
C
60
H
36
0.000
8000.000
0.027
334
C
60
H
36
0.000
8000.000
0.162
335
C
60
H
36
0.000
8000.000
0.051
336
C
60
H
36
0.000
8000.000
0.045
337
C
60
H
36
0.000
8000.000
0.169
338
C
60
H
36
0.000
8000.000
0.095
339
C
60
H
36
0.000
8000.000
0.037
340
C
60
H
36
0.000
8000.000
0.140
341
C
60
H
36
0.000
8000.000
0.014
342
C
60
H
36
0.000
8000.000
0.017
343
C
60
H
36
0.000
8000.000
0.143
344
C
60
H
36
0.000
8000.000
0.032
345
C
60
H
36
0.000
8000.000
0.021
346
C
60
H
36
0.000
8000.000
0.051
347
C
60
H
36
0.000
8000.000
0.035
348
C
60
H
36
0.000
8000.000
0.020
349
C
60
H
36
0.000
8000.000
0.057
350
C
60
H
36
0.000
8000.000
0.021
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