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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
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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
✕
517
C
60
H
36
0.100
516
C
60
H
36
0.070
515
C
60
H
36
0.044
514
C
60
H
36
0.027
513
C
60
H
36
0.090
512
C
60
H
36
0.035
511
C
60
H
36
0.029
510
C
60
H
36
0.013
509
C
60
H
36
0.025
508
C
60
H
36
0.025
507
C
60
H
36
0.039
506
C
60
H
36
0.061
505
C
60
H
36
0.081
504
C
60
H
36
0.028
503
C
60
H
36
0.066
502
C
60
H
36
0.197
501
C
60
H
36
0.071
500
C
60
H
36
0.025
499
C
60
H
36
0.033
498
C
60
H
36
0.285
497
C
60
H
36
0.163
496
C
60
H
36
0.043
495
C
60
H
36
0.053
494
C
60
H
36
0.043
493
C
60
H
36
0.046
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