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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
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 101-125 out of 414
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Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Uniqe row ID (id)
Magnetic moment (magmom)
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
Formula
✕
Mass
✕
Charge
✕
Maximum force
✕
C
60
H
18
738.804
0.000
0.694
C
60
H
18
738.804
0.000
0.099
C
60
H
18
738.804
0.000
0.550
C
60
H
18
738.804
0.000
0.563
C
60
H
18
738.804
0.000
0.007
C
60
H
18
738.804
0.000
0.877
C
60
H
18
738.804
0.000
0.313
C
60
H
18
738.804
0.000
1.051
C
60
H
18
738.804
0.000
0.008
C
60
H
18
738.804
0.000
0.010
C
60
H
18
738.804
0.000
0.297
C
60
H
18
738.804
0.000
0.508
C
60
H
18
738.804
0.000
0.280
C
60
H
18
738.804
0.000
0.006
C
60
H
18
738.804
0.000
0.010
C
60
H
18
738.804
0.000
0.308
C
60
H
18
738.804
0.000
0.507
C
60
H
18
738.804
0.000
0.009
C
60
H
18
738.804
0.000
1.458
C
60
H
18
738.804
0.000
3.780
C
60
H
18
738.804
0.000
0.009
C
60
H
18
738.804
0.000
0.897
C
60
H
18
738.804
0.000
3.149
C
60
H
18
738.804
0.000
0.632
C
60
H
18
738.804
0.000
0.010
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