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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 1-8 out of 8
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Time since creation (age)
ASE-calculator name (calculator)
Maximum force (fmax)
Uniqe row ID (id)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Charge
✕
Energy
✕
C
60
H
24
0.000
-618.428
C
60
H
24
0.000
-621.687
C
60
H
24
0.000
-618.311
C
60
H
24
0.000
-621.514
C
60
H
24
0.000
-619.817
C
60
H
24
0.000
-623.329
C
60
H
24
0.000
-621.997
C
60
H
24
0.000
-553.820
C
60
H
24
0.000
-620.528
C
60
H
24
0.000
-621.168
C
60
H
24
0.000
-620.785
C
60
H
24
0.000
-621.324
C
60
H
24
0.000
-618.480
C
60
H
24
0.000
-619.357
C
60
H
24
0.000
-618.815
C
60
H
24
0.000
-552.041
C
60
H
24
0.000
-617.670
C
60
H
24
0.000
-616.418
C
60
H
24
0.000
-554.813
C
60
H
24
0.000
-620.064
C
60
H
24
0.000
-619.128
C
60
H
24
0.000
-618.747
C
60
H
24
0.000
-620.154
C
60
H
24
0.000
-619.367
C
60
H
24
0.000
-620.729
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