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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)
Net charge in unit cell (charge)
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
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
451
C
60
H
36
-648.682
452
C
60
H
36
-648.632
453
C
60
H
36
-657.816
454
C
60
H
36
-648.839
455
C
60
H
36
-637.950
456
C
60
H
36
-637.280
457
C
60
H
36
-651.689
458
C
60
H
36
-647.178
459
C
60
H
36
-643.919
460
C
60
H
36
-651.207
461
C
60
H
36
-651.013
462
C
60
H
36
-651.023
463
C
60
H
36
-651.016
464
C
60
H
36
-636.392
465
C
60
H
36
-657.650
466
C
60
H
36
-656.318
467
C
60
H
36
-660.574
468
C
60
H
36
-659.185
469
C
60
H
36
-655.277
470
C
60
H
36
-662.269
471
C
60
H
36
-654.225
472
C
60
H
36
-654.071
473
C
60
H
36
-657.870
474
C
60
H
36
-651.772
475
C
60
H
36
-668.574
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