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SAGAR
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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 451-31 out of 31
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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)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Number of atoms
✕
451
C
60
H
36
8000.000
96
452
C
60
H
36
8000.000
96
453
C
60
H
36
8000.000
96
454
C
60
H
36
8000.000
96
455
C
60
H
36
8000.000
96
456
C
60
H
36
8000.000
96
457
C
60
H
36
8000.000
96
458
C
60
H
36
8000.000
96
459
C
60
H
36
8000.000
96
460
C
60
H
36
8000.000
96
461
C
60
H
36
8000.000
96
462
C
60
H
36
8000.000
96
463
C
60
H
36
8000.000
96
464
C
60
H
36
8000.000
96
465
C
60
H
36
8000.000
96
466
C
60
H
36
8000.000
96
467
C
60
H
36
8000.000
96
468
C
60
H
36
8000.000
96
469
C
60
H
36
8000.000
96
470
C
60
H
36
8000.000
96
471
C
60
H
36
8000.000
96
472
C
60
H
36
8000.000
96
473
C
60
H
36
8000.000
96
474
C
60
H
36
8000.000
96
475
C
60
H
36
8000.000
96
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