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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
24
0.010
352
C
60
H
24
0.090
353
C
60
H
24
0.094
354
C
60
H
24
0.015
355
C
60
H
24
0.259
356
C
60
H
24
0.183
357
C
60
H
24
0.013
358
C
60
H
24
0.207
359
C
60
H
24
0.180
360
C
60
H
24
0.072
361
C
60
H
24
0.015
362
C
60
H
24
0.016
363
C
60
H
24
0.019
364
C
60
H
24
0.021
365
C
60
H
24
0.033
366
C
60
H
24
0.017
367
C
60
H
24
0.020
368
C
60
H
24
0.031
369
C
60
H
24
0.011
370
C
60
H
24
0.014
371
C
60
H
24
0.011
372
C
60
H
24
0.009
373
C
60
H
24
0.006
374
C
60
H
24
0.016
375
C
60
H
24
0.009
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