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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)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Mass
✕
Maximum stress
✕
Maximum force
✕
451
C
60
H
36
756.948
0.000
0.074
452
C
60
H
36
756.948
0.000
0.190
453
C
60
H
36
756.948
0.000
0.655
454
C
60
H
36
756.948
0.000
0.067
455
C
60
H
36
756.948
0.001
0.326
456
C
60
H
36
756.948
0.001
0.630
457
C
60
H
36
756.948
0.000
0.030
458
C
60
H
36
756.948
0.000
0.255
459
C
60
H
36
756.948
0.001
1.050
460
C
60
H
36
756.948
0.000
0.029
461
C
60
H
36
756.948
0.000
0.091
462
C
60
H
36
756.948
0.000
0.033
463
C
60
H
36
756.948
0.000
0.039
464
C
60
H
36
756.948
0.000
0.016
465
C
60
H
36
756.948
0.001
0.681
466
C
60
H
36
756.948
0.001
0.895
467
C
60
H
36
756.948
0.000
0.089
468
C
60
H
36
756.948
0.000
0.101
469
C
60
H
36
756.948
0.000
0.028
470
C
60
H
36
756.948
0.000
0.030
471
C
60
H
36
756.948
0.000
0.087
472
C
60
H
36
756.948
0.000
0.042
473
C
60
H
36
756.948
0.000
0.015
474
C
60
H
36
756.948
0.000
0.027
475
C
60
H
36
756.948
0.000
0.021
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