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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 476-500 out of 517
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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
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100
200
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ID
✕
Formula
✕
Maximum force
✕
476
C
60
H
36
0.008
477
C
60
H
36
0.021
478
C
60
H
36
0.019
479
C
60
H
36
0.059
480
C
60
H
36
0.036
481
C
60
H
36
0.118
482
C
60
H
36
0.051
483
C
60
H
36
0.053
484
C
60
H
36
0.048
485
C
60
H
36
0.058
486
C
60
H
36
0.031
487
C
60
H
36
0.016
488
C
60
H
36
0.155
489
C
60
H
36
0.277
490
C
60
H
36
0.250
491
C
60
H
36
0.105
492
C
60
H
36
0.670
493
C
60
H
36
0.046
494
C
60
H
36
0.043
495
C
60
H
36
0.053
496
C
60
H
36
0.043
497
C
60
H
36
0.163
498
C
60
H
36
0.285
499
C
60
H
36
0.033
500
C
60
H
36
0.025
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