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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 501-517 out of 517
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Time since creation (age)
ASE-calculator name (calculator)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
✕
Maximum stress
✕
Charge
✕
Energy
✕
501
C
60
H
36
0.000
0.000
-658.162
502
C
60
H
36
0.000
0.000
-654.188
503
C
60
H
36
0.000
0.000
-660.656
504
C
60
H
36
0.000
0.000
-664.528
505
C
60
H
36
0.000
0.000
-656.877
506
C
60
H
36
0.000
0.000
-666.054
507
C
60
H
36
0.000
0.000
-666.037
508
C
60
H
36
0.000
0.000
-654.927
509
C
60
H
36
0.000
0.000
-654.559
510
C
60
H
36
0.000
0.000
-663.792
511
C
60
H
36
0.000
0.000
-667.238
512
C
60
H
36
0.000
0.000
-665.050
513
C
60
H
36
0.000
0.000
-652.513
514
C
60
H
36
0.000
0.000
-653.326
515
C
60
H
36
0.000
0.000
-657.021
516
C
60
H
36
0.000
0.000
-651.290
517
C
60
H
36
0.000
0.000
-651.537
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