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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 426-17 out of 17
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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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200
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ID
✕
Formula
✕
Maximum force
✕
426
C
60
H
36
0.084
427
C
60
H
36
0.075
428
C
60
H
36
0.017
429
C
60
H
36
0.022
430
C
60
H
36
0.023
431
C
60
H
36
0.036
432
C
60
H
36
0.014
433
C
60
H
36
0.041
434
C
60
H
36
0.040
435
C
60
H
36
0.066
436
C
60
H
36
0.039
437
C
60
H
36
0.130
438
C
60
H
36
0.062
439
C
60
H
36
0.034
440
C
60
H
36
0.032
441
C
60
H
36
0.101
442
C
60
H
36
0.053
443
C
60
H
36
0.198
444
C
60
H
36
0.062
445
C
60
H
36
0.332
446
C
60
H
36
0.246
447
C
60
H
36
0.055
448
C
60
H
36
0.043
449
C
60
H
36
0.041
450
C
60
H
36
0.119
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