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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 451-475 out of 517
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
PBC
✕
Volume
✕
451
C
60
H
36
TTT
8000.000
452
C
60
H
36
TTT
8000.000
453
C
60
H
36
TTT
8000.000
454
C
60
H
36
TTT
8000.000
455
C
60
H
36
TTT
8000.000
456
C
60
H
36
TTT
8000.000
457
C
60
H
36
TTT
8000.000
458
C
60
H
36
TTT
8000.000
459
C
60
H
36
TTT
8000.000
460
C
60
H
36
TTT
8000.000
461
C
60
H
36
TTT
8000.000
462
C
60
H
36
TTT
8000.000
463
C
60
H
36
TTT
8000.000
464
C
60
H
36
TTT
8000.000
465
C
60
H
36
TTT
8000.000
466
C
60
H
36
TTT
8000.000
467
C
60
H
36
TTT
8000.000
468
C
60
H
36
TTT
8000.000
469
C
60
H
36
TTT
8000.000
470
C
60
H
36
TTT
8000.000
471
C
60
H
36
TTT
8000.000
472
C
60
H
36
TTT
8000.000
473
C
60
H
36
TTT
8000.000
474
C
60
H
36
TTT
8000.000
475
C
60
H
36
TTT
8000.000
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