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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 426-450 out of 517
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Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Maximum force (fmax)
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
↓
ID
✕
Formula
✕
Charge
✕
426
C
60
H
36
0.000
427
C
60
H
36
0.000
428
C
60
H
36
0.000
429
C
60
H
36
0.000
430
C
60
H
36
0.000
431
C
60
H
36
0.000
432
C
60
H
36
0.000
433
C
60
H
36
0.000
434
C
60
H
36
0.000
435
C
60
H
36
0.000
436
C
60
H
36
0.000
437
C
60
H
36
0.000
438
C
60
H
36
0.000
439
C
60
H
36
0.000
440
C
60
H
36
0.000
441
C
60
H
36
0.000
442
C
60
H
36
0.000
443
C
60
H
36
0.000
444
C
60
H
36
0.000
445
C
60
H
36
0.000
446
C
60
H
36
0.000
447
C
60
H
36
0.000
448
C
60
H
36
0.000
449
C
60
H
36
0.000
450
C
60
H
36
0.000
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