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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 326-350 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
✕
326
C
60
H
24
0.012
327
C
60
H
24
0.342
328
C
60
H
24
0.015
329
C
60
H
24
0.010
330
C
60
H
24
0.134
331
C
60
H
24
0.174
332
C
60
H
24
0.162
333
C
60
H
24
0.029
334
C
60
H
24
0.018
335
C
60
H
24
0.026
336
C
60
H
24
0.337
337
C
60
H
24
0.015
338
C
60
H
24
0.064
339
C
60
H
24
0.241
340
C
60
H
24
0.023
341
C
60
H
24
0.014
342
C
60
H
24
0.014
343
C
60
H
24
0.023
344
C
60
H
24
0.109
345
C
60
H
24
0.080
346
C
60
H
24
0.222
347
C
60
H
24
0.068
348
C
60
H
24
0.035
349
C
60
H
24
0.014
350
C
60
H
24
0.194
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