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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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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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Maximum force
✕
Age
✕
351
C
60
H
24
8000.000
0.010
53M
352
C
60
H
24
8000.000
0.090
53M
353
C
60
H
24
8000.000
0.094
53M
354
C
60
H
24
8000.000
0.015
53M
355
C
60
H
24
8000.000
0.259
53M
356
C
60
H
24
8000.000
0.183
53M
357
C
60
H
24
8000.000
0.013
53M
358
C
60
H
24
8000.000
0.207
53M
359
C
60
H
24
8000.000
0.180
53M
360
C
60
H
24
8000.000
0.072
53M
361
C
60
H
24
8000.000
0.015
53M
362
C
60
H
24
8000.000
0.016
53M
363
C
60
H
24
8000.000
0.019
53M
364
C
60
H
24
8000.000
0.021
53M
365
C
60
H
24
8000.000
0.033
53M
366
C
60
H
24
8000.000
0.017
53M
367
C
60
H
24
8000.000
0.020
53M
368
C
60
H
24
8000.000
0.031
53M
369
C
60
H
24
8000.000
0.011
53M
370
C
60
H
24
8000.000
0.014
53M
371
C
60
H
24
8000.000
0.011
53M
372
C
60
H
24
8000.000
0.009
53M
373
C
60
H
24
8000.000
0.006
53M
374
C
60
H
24
8000.000
0.016
53M
375
C
60
H
24
8000.000
0.009
53M
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