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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
Displaying rows 501-517 out of 517
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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
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200
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ID
✕
Formula
✕
Energy
✕
Maximum force
✕
501
C
60
H
36
-658.162
0.071
502
C
60
H
36
-654.188
0.197
503
C
60
H
36
-660.656
0.066
504
C
60
H
36
-664.528
0.028
505
C
60
H
36
-656.877
0.081
506
C
60
H
36
-666.054
0.061
507
C
60
H
36
-666.037
0.039
508
C
60
H
36
-654.927
0.025
509
C
60
H
36
-654.559
0.025
510
C
60
H
36
-663.792
0.013
511
C
60
H
36
-667.238
0.029
512
C
60
H
36
-665.050
0.035
513
C
60
H
36
-652.513
0.090
514
C
60
H
36
-653.326
0.027
515
C
60
H
36
-657.021
0.044
516
C
60
H
36
-651.290
0.070
517
C
60
H
36
-651.537
0.100
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