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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 451-8 out of 8
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Time since creation (age)
ASE-calculator name (calculator)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Volume
✕
Charge
✕
451
C
60
H
36
0.074
8000.000
0.000
452
C
60
H
36
0.190
8000.000
0.000
453
C
60
H
36
0.655
8000.000
0.000
454
C
60
H
36
0.067
8000.000
0.000
455
C
60
H
36
0.326
8000.000
0.000
456
C
60
H
36
0.630
8000.000
0.000
457
C
60
H
36
0.030
8000.000
0.000
458
C
60
H
36
0.255
8000.000
0.000
459
C
60
H
36
1.050
8000.000
0.000
460
C
60
H
36
0.029
8000.000
0.000
461
C
60
H
36
0.091
8000.000
0.000
462
C
60
H
36
0.033
8000.000
0.000
463
C
60
H
36
0.039
8000.000
0.000
464
C
60
H
36
0.016
8000.000
0.000
465
C
60
H
36
0.681
8000.000
0.000
466
C
60
H
36
0.895
8000.000
0.000
467
C
60
H
36
0.089
8000.000
0.000
468
C
60
H
36
0.101
8000.000
0.000
469
C
60
H
36
0.028
8000.000
0.000
470
C
60
H
36
0.030
8000.000
0.000
471
C
60
H
36
0.087
8000.000
0.000
472
C
60
H
36
0.042
8000.000
0.000
473
C
60
H
36
0.015
8000.000
0.000
474
C
60
H
36
0.027
8000.000
0.000
475
C
60
H
36
0.021
8000.000
0.000
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