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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 476-8 out of 8
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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)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
476
C
60
H
36
8000.000
477
C
60
H
36
8000.000
478
C
60
H
36
8000.000
479
C
60
H
36
8000.000
480
C
60
H
36
8000.000
481
C
60
H
36
8000.000
482
C
60
H
36
8000.000
483
C
60
H
36
8000.000
484
C
60
H
36
8000.000
485
C
60
H
36
8000.000
486
C
60
H
36
8000.000
487
C
60
H
36
8000.000
488
C
60
H
36
8000.000
489
C
60
H
36
8000.000
490
C
60
H
36
8000.000
491
C
60
H
36
8000.000
492
C
60
H
36
8000.000
493
C
60
H
36
8000.000
494
C
60
H
36
8000.000
495
C
60
H
36
8000.000
496
C
60
H
36
8000.000
497
C
60
H
36
8000.000
498
C
60
H
36
8000.000
499
C
60
H
36
8000.000
500
C
60
H
36
8000.000
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