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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 376-400 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
✕
376
C
60
H
24
0.010
377
C
60
H
24
0.016
378
C
60
H
24
0.091
379
C
60
H
24
0.013
380
C
60
H
24
0.010
381
C
60
H
24
0.008
382
C
60
H
24
0.009
383
C
60
H
24
0.016
384
C
60
H
24
0.010
385
C
60
H
24
0.007
386
C
60
H
24
0.012
387
C
60
H
24
0.016
388
C
60
H
24
0.011
389
C
60
H
24
0.021
390
C
60
H
24
0.033
391
C
60
H
24
0.019
392
C
60
H
24
0.025
393
C
60
H
24
0.026
394
C
60
H
24
0.015
395
C
60
H
24
0.011
396
C
60
H
24
0.023
397
C
60
H
24
0.018
398
C
60
H
24
0.014
399
C
60
H
24
0.032
400
C
60
H
24
0.013
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